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Chemical : (2E)-N-(2-{[3-Acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-{2-[5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl}-4,5-dihydroxyoxan-3-yl)-14-methylpentadec-2-enamide (non-preferred name)

Casrn : 66081-36-5

MolName : (2E)-N-(2-{[3-Acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-{2-[5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl}-4,5-dihydroxyoxan-3-yl)-14-methylpentadec-2-enamide (non-preferred name)

MolecularFormula : C39H64N4O16

Smiles : CC(C)CCCCCCCCCC/C=C/C(NC(C1O)C(OC(C(C2O)NC(C)=O)OC(CO)C2O)OC(CC(C(C(C2O)O)OC2N(C=CC(N2)=O)C2=O)O)C1O)=O

InChI : InChI=1S/C39H64N4O16/c1-20(2)14-12-10-8-6-4-5-7-9-11-13-15-25(47)41-28-32(52)29(49)23(56-38(28)59-37-27(40-21(3)45)31(51)30(50)24(19-44)57-37)18-22(46)35-33(53)34(54)36(58-35)43-17-16-26(48)42-39(43)55/h13,15-17,20,22-24,27-38,44,46,49-54H,4-12,14,18-19H2

InChIK : ZOCXUHJGZXXIGQ-UHFFFAOYSA-N

CanonicalSyTyLFy : 28c56cd445b97938

TotalMolweight : 844.949

Molweight : 844.949

MonoisotopicMass : 844.431736

CLogP : -0.3438

CLogS : -4.201

H Acceptors : 20

H Donors : 11

TotalSurfaceArea : 620.88

Relative PSA : 0.37832

PolarSurfaceArea : 306.37

Druglikeness : -18.798

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions :

Shape Index : 0.50847

Molecula Flexibility : 0.5312

Molecular Complexity : 0.99834

Fragments : 1

Non HAtoms : 59

NonCHAtoms : 20

Electronegative Atoms : 20

StereoCenters : 15

Rotatable Bond : 21

Rings Closures : 4

Small Rings : 4

Sp3Atoms : 43

Symmetricatoms : 1

Amides : 4

StereoCon : unknown chirality

CAS Number	Mutagenic	Tumorigenic	Irritant	Molecule Formula	Mol Weight	Druglikeness
1000068-65-4	none	none	none	C13H15NO4BF	279.074	-46.077
100005-68-3	none	none	none	C13H12O4	232.234	-4.9451
1000-22-2	low	high	low	C6H14O2FPS	200.213	-11.052
100-89-0	none	none	low	C18H36O6B2	370.1	-16.157
10001-51-1	none	none	none	C9H18N2O	170.255	5.9677
100-11-8	low	high	none	C7H6NO2Br	216.034	-13.162
1000018-71-2	none	none	high	C14H19N3O4	293.322	-2.5213
1000018-50-7	none	none	none	C13H16N2O4	264.28	-7.3568
1000284-35-4	none	none	high	C16H24O4	280.363	-11.936
100003-81-4	high	high	none	C8H7N2OClS	214.676	1.4208
100-32-3	none	none	none	C12H8N2O4S2	308.338	-7.3436
1000025-59-1	none	none	none	C14H11O3Cl	262.691	-1.449
100-69-6	none	none	none	C7H7N	105.14	-4.4598
1000018-49-4	none	none	none	C14H19NO5S	313.373	2.5797
100-70-9	none	none	none	C6H4N2	104.112	-6.0498
100-64-1	high	high	none	C6H11NO	113.159	-6.4182
100-68-5	none	none	none	C7H8S	124.207	-1.735
1000296-71-8	none	none	high	C19H27NO8S3	493.62	-2.9952
100012-49-5	none	none	none	C10H2O4Br4	505.738	-8.4981
1000198-80-0	none	none	none	C11H14NF	179.237	-0.04876
1000-44-8	high	high	low	C7H7Cl	126.586	-8.5908
100031-98-9	none	none	high	C12H29O4F3Si4	406.696	-100.78
1000-78-8	high	low	none	C11H24N2	184.326	-10.254
100-00-5	none	none	none	C6H4NO2Cl	157.556	-7.4592
100020-34-6	none	none	none	C13H18S2	238.418	-0.23079
100004-95-3	none	none	none	C13H11NO3	229.234	-1.3547
100004-92-0	none	none	none	C16H11NO2	249.268	-1.5746
100007-62-3	none	none	high	C8H13NO	139.197	-8.1398
1000-67-5	none	none	high	C4H9O4S.Na	153.177	-10.412
1000339-51-4	none	none	none	C7H4NO4F	185.11	-8.2861
100-71-0	none	none	none	C7H9N	107.155	-2.2725
1000018-21-2	none	none	none	C17H25N3O6S	399.467	-41.344
1000339-45-6	none	none	high	C8H14O2F2	180.193	-28.199
100-99-2	none	none	low	C12H27Al	198.328	-22.009
10003-67-5	none	none	none	C33H62O6	554.849	-22.973
1000-91-5	none	none	high	C5H14OSi	118.251	-35.679
100-19-6	none	none	none	C8H7NO3	165.148	-7.0365
1000-46-0	none	none	none	C7H18Ge	174.83	-4.6976
100-02-7	none	none	none	C6H5NO3	139.11	-7.5665
100-54-9	none	none	none	C6H4N2	104.112	-6.0498
1000269-51-1	none	none	none	C13H12NO4B	257.052	-12.285
100007-67-8	high	none	low	C5H7OClF2	156.559	-12.702
1000160-97-3	none	none	none	C24H28N2O3.C11H8O3	392.497	1.9926
1000-23-3	high	high	low	C4H6O4Cl2Sn	307.704	-8.6766
1000-84-6	none	none	high	C4H9NO	87.1215	-6.3779
100004-94-2	none	none	none	C13H11NO2	213.235	-1.5864
1000-82-4	low	high	high	C2H6N2O2	90.0816	0.41759
10001-43-1	none	none	none	C15H18N6O2	314.348	4.1828
10001-52-2	high	high	none	C11H10N6O3S	306.305	6.7202
10-31-2001	none	none	none	C21H28NO6P	421.428	-10.542
100027-90-5	high	high	none	C20H26N2Cl2.HCl.HCl	365.346	4.1664
1000339-36-5	none	none	none	C16H19NO3S	305.397	-3.4866
100-46-9	none	none	none	C7H9N	107.155	-2.0712
017257-81-7	none	none	none	C6H10O2	114.143	0.9106
100021-85-0	none	high	high	H3O4P.C16H32O2.C2H8N2	256.428	-25.216
100-45-8	none	none	high	C7H9N	107.155	-10.018
1000-63-1	none	none	high	C8H18O	130.23	-19.78
1000-86-8	none	none	none	C7H12	96.1723	-10.397
1000304-40-4	none	none	none	C11H17NO	179.262	2.2651
1000-30-2	none	none	high	C9H16O	140.225	-7.4662

1 Click to Load Molecule - (2E)-N-(2-{[3-Acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-{2-[5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl}-4,5-dihydroxyoxan-3-yl)-14-methylpentadec-2-enamide (non-preferred name)
2 Click to Load Molecule - (2E)-N-(2-{[3-Acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-{2-[5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl}-4,5-dihydroxyoxan-3-yl)-14-methylpentadec-2-enamide (non-preferred name)

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Chemical : (2E)-N-(2-{[3-Acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-{2-[5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl}-4,5-dihydroxyoxan-3-yl)-14-methylpentadec-2-enamide (non-preferred name)