Chemical : (12Z,14Z,24Z)-9-(2-{N'-[2-(Diethylamino)ethyl]carbamimidoyl}hydrazinyl)-5,17,19-trihydroxy-23-methoxy-2,4,12,16,18,20,22-heptamethyl-1,6,11-trioxo-1,2-dihydro-6H-2,7-(epoxypentadeca[1,11,13]trienoazen
Casrn : 38128-55-1 |
MolName : (12Z,14Z,24Z)-9-(2-{N'-[2-(Diethylamino)ethyl]carbamimidoyl}hydrazinyl)-5,17,19-trihydroxy-23-methoxy-2,4,12,16,18,20,22-heptamethyl-1,6,11-trioxo-1,2-dihydro-6H-2,7-(epoxypentadeca[1,11,13]trienoazen |
MolecularFormula : C44H62N6O11 |
Smiles : CCN(CC)CC/N=C(\N)/NNC(c1c(C(C(C)(O2)O/C=C\C(C(C)C(C(C)C(C(C)C(C(C)/C=C\C=C3\C)O)O)OC(C)=O)OC)=O)c2c(C)c(O)c1C1=O)=C/C1=N/C3=O |
InChI : InChI=1S/C44H62N6O11/c1-12-50(13-2)19-18-46-43(45)49-48-29-21-30-38(55)33-32(29)34-40(27(8)37(33)54)61-44(10,41(34)56)59-20-17-31(58-11)24(5)39(60-28(9)51)26(7)36(53)25(6)35(52)22(3)15-14-16-23(4)42(57)47-30/h14-17,20-22,24-26,31,35-36,39,48,52-54H,12-13, |
InChIK : VUXLGHLIBKKLOS-UHFFFAOYSA-N |
CanonicalSyTyLFy : 2ad9447fc7a0030b |
TotalMolweight : 851.007 |
Molweight : 851.007 |
MonoisotopicMass : 850.447659 |
CLogP : 3.145 |
CLogS : -7.015 |
H Acceptors : 17 |
H Donors : 6 |
TotalSurfaceArea : 653.22 |
Relative PSA : 0.30039 |
PolarSurfaceArea : 243.93 |
Druglikeness : 10.749 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : high |
Nasty Functions : |
Shape Index : 0.37705 |
Molecula Flexibility : 0.43261 |
Molecular Complexity : 1.0505 |
Fragments : 1 |
Non HAtoms : 61 |
NonCHAtoms : 17 |
Electronegative Atoms : 17 |
StereoCenters : 9 |
Rotatable Bond : 10 |
Rings Closures : 4 |
Small Rings : 3 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 32 |
Symmetricatoms : 2 |
Amines : 1 |
AlkylAmines : 1 |
BasicNitrogens : 2 |
StereoCon : unknown chirality |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |
| 1000025-93-3 | none | none | none | C20H17NO4 | 335.358 | -1.6731 |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
| 1000018-23-4 | none | none | none | C12H17N3O3 | 251.285 | 2.8124 |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
| 100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 |
| 1000335-27-2 | none | none | none | C10H15N4OCl | 242.709 | 0.81574 |
| 10001-82-8 | none | none | none | C24H26N4O5S | 482.559 | 9.4242 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |
| 1000-82-4 | low | high | high | C2H6N2O2 | 90.0816 | 0.41759 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 1000339-34-3 | none | none | none | C11H12N3OBr | 282.14 | -5.9074 |
| 100-02-7 | none | none | none | C6H5NO3 | 139.11 | -7.5665 |
| 1000296-71-8 | none | none | high | C19H27NO8S3 | 493.62 | -2.9952 |
| 1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 100016-73-7 | high | high | high | C6H5OCl.C10H16O.CH2O | 152.236 | -3.7075 |
| 1000-22-2 | low | high | low | C6H14O2FPS | 200.213 | -11.052 |
| 1000-50-6 | none | none | high | C6H15ClSi | 150.724 | -84.768 |
| 1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 |
| 10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 |
| 1000-67-5 | none | none | high | C4H9O4S.Na | 153.177 | -10.412 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 100-34-5 | none | none | none | Cl.C6H5N2 | 105.12 | -4.365 |
| 100021-46-3 | none | none | none | C9H11NO2 | 165.191 | -3.1955 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
| 100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 |
| 100023-32-3 | high | high | none | CH3O4S.C20H19N2O | 303.384 | 0.7545 |
| 100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 |
| 1000339-24-1 | none | none | none | C7H4NOF | 137.113 | -7.3916 |
| 100-95-8 | none | none | none | Cl.C23H41N2O | 361.592 | -17.647 |
| 100021-81-6 | none | none | none | H3O4P.C20H42N2O | 326.566 | -22.282 |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |
| 100005-68-3 | none | none | none | C13H12O4 | 232.234 | -4.9451 |
| 1000-23-3 | high | high | low | C4H6O4Cl2Sn | 307.704 | -8.6766 |
| 1000018-21-2 | none | none | none | C17H25N3O6S | 399.467 | -41.344 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 1000166-63-1 | none | high | none | C20H23N8O2Br | 487.361 | -0.90793 |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 100021-85-0 | none | high | high | H3O4P.C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 100-00-5 | none | none | none | C6H4NO2Cl | 157.556 | -7.4592 |
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 |
| 1000-00-6 | none | none | high | C10H26OSi2 | 218.487 | -62.76 |
| 1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 |
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 |
2 Click to Load Molecule - (12Z,14Z,24Z)-9-(2-{N'-[2-(Diethylamino)ethyl]carbamimidoyl}hydrazinyl)-5,17,19-trihydroxy-23-methoxy-2,4,12,16,18,20,22-heptamethyl-1,6,11-trioxo-1,2-dihydro-6H-2,7-(epoxypentadeca[1,11,13]trienoazen
| spacefill | wire | ball&stick | Iso-vdw | Opaque | Dot Surface| Dot Surface| Mep | Translucent | Spin | Label On| Off |
|