(2R-trans)-5,7-Bis(benzyloxy)-2-(3,4-bis(phenylmethoxy)phenyl)-3,4-dihydro-2H-1-benzopyran-3-yl palmitate

CAS Number: 71627-65-1

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CCCCCCCCCCCCCCCC(O[C@@H](C1)[C@@H](c(cc2)cc(OCc3ccccc3)c2OCc2ccccc2)Oc2c1c(OCc1ccccc1)cc(OCc1ccccc1)c2)=O

Molecule Information

Mutagenic: none Tumorigenic: none Irritant: none

Formula

C59H68O7

Molecular Weight

889.182

Drug-likeness

-25.619

CAS

71627-65-1

InChI key

GUNKUHBCBGSLRV-CZDCYKPLSA-N

SMILES

CCCCCCCCCCCCCCCC(O[C@@H](C1)[C@@H](c(cc2)cc(OCc3ccccc3)c2OCc2ccccc2)Oc2c1c(OCc1ccccc1)cc(OCc1ccccc1)c2)=O

ChemrytIQ

CAS Information Snapshot

1 database item

Mutagenic

none

Tumorigenic

none

Handling Watch

Irritant: none | Reproductive effective: none

Molecule Information
Related CAS

Property	Value
CAS Number	71627-65-1
Molecule Name	(2R-trans)-5,7-Bis(benzyloxy)-2-(3,4-bis(phenylmethoxy)phenyl)-3,4-dihydro-2H-1-benzopyran-3-yl palmitate
Molecular Formula	C59H68O7
SMILES	CCCCCCCCCCCCCCCC(O[C@@H](C1)[C@@H](c(cc2)cc(OCc3ccccc3)c2OCc2ccccc2)Oc2c1c(OCc1ccccc1)cc(OCc1ccccc1)c2)=O
InChI	InChI=1S/C59H68O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-26-35-58(60)65-57-41-52-54(63-44-48-31-22-16-23-32-48)39-51(61-42-46-27-18-14-19-28-46)40-55(52)66-59(57)50-36-37-53(62-43-47-29-20-15-21-30-47)56(38-50)64-45-49-33-24-17-25-34-49/h14-25,27-34,36-40,57,59H,
InChI Key	GUNKUHBCBGSLRV-CZDCYKPLSA-N
CanonicalSyTyLFy	c5947641012d48d7
TotalMolweight	889.182
Molecular Weight	889.182
MonoisotopicMass	888.496505
CLogP	15.13
CLogS	-12.502
H Acceptors	7
TotalSurfaceArea	735.01
Relative PSA	0.099373
PolarSurfaceArea	72.45
Drug-likeness	-25.619
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Shape Index	0.43939
Molecula Flexibility	0.34323
Molecular Complexity	0.92036
Fragments	1
Non HAtoms	66
NonCHAtoms	7
Electronegative Atoms	7
StereoCenters	2
Rotatable Bond	29
Rings Closures	7
Small Rings	7
Aromatic Rings	6
Aromatic Atoms	36
Sp3Atoms	28
Symmetricatoms	8
StereoCon	this enantiomer

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CAS Number	Mutagenic	Tumorigenic	Irritant	Molecule Formula	Mol Weight	Druglikeness	ChemrytIQ
100020-94-8	high	none	low	C12H17OCl	212.719	-11.962	ChemrytIQ
1000120-98-8	high	none	high	C230H305N67O122P19S19	7158.06	-20.81	ChemrytIQ
100017-22-9	high	high	high	C5H8O2	100.117	-8.1063	ChemrytIQ
1000339-32-1	none	none	none	C11H14NF	179.237	0.6275	ChemrytIQ
1000-22-2	low	high	low	C6H14O2FPS	200.213	-11.052	ChemrytIQ
100-57-2	high	low	low	C6H6OHg	294.703	-2.3891	ChemrytIQ
100019-40-7	none	none	none	C14H15NO3	245.277	-1.947	ChemrytIQ
100-83-4	high	none	low	C7H6O2	122.123	-4.1407	ChemrytIQ
100-16-3	low	high	none	C6H7N3O2	153.141	-9.8627	ChemrytIQ
100-96-9	high	none	none	C7H10N2O	138.169	-1.7412	ChemrytIQ
100-76-5	none	none	high	C7H13N	111.187	3.5517	ChemrytIQ
10-31-2001	none	none	none	C21H28NO6P	421.428	-10.542	ChemrytIQ
1000296-71-8	none	none	high	C19H27NO8S3	493.62	-2.9952	ChemrytIQ
100-05-0	none	none	none	Cl.C6H4N3O2	150.117	-9.1371	ChemrytIQ
100007-67-8	high	none	low	C5H7OClF2	156.559	-12.702	ChemrytIQ
1000018-40-5	low	high	none	C11H16N2O2S	240.326	1.4856	ChemrytIQ
1000018-39-2	high	high	low	C13H20N2O2S	268.38	1.9315	ChemrytIQ
10001-30-6	none	none	none	C17H14O4	282.294	-0.8408	ChemrytIQ
1000017-97-9	none	none	none	C10H11N3O2	205.216	-1.3937	ChemrytIQ
100-33-4	none	none	none	C19H24N4O2	340.426	-7.2784	ChemrytIQ
1000025-93-3	none	none	none	C20H17NO4	335.358	-1.6731	ChemrytIQ
1000018-21-2	none	none	none	C17H25N3O6S	399.467	-41.344	ChemrytIQ
100011-01-6	none	none	none	C9H18O2	158.24	-2.3462	ChemrytIQ
1000339-52-5	none	none	none	C7H3N2O2F	166.111	-12.761	ChemrytIQ
1000-56-2	none	none	none	C3H7O4S.Na	139.151	-6.9141	ChemrytIQ
1000-67-5	none	none	high	C4H9O4S.Na	153.177	-10.412	ChemrytIQ
100009-23-2	none	none	high	C17H22	226.362	-9.7346	ChemrytIQ
100-13-0	none	none	low	C8H7NO2	149.149	-10.212	ChemrytIQ
1000018-44-9	none	none	none	C13H16N2O5	280.279	-2.3885	ChemrytIQ
100008-36-4	none	none	none	C17H22O2	258.36	-5.6379	ChemrytIQ
100-92-5	none	none	none	C11H17N	163.263	1.1672	ChemrytIQ
100033-12-3	none	none	none	C11H10N3O2Br	296.123	-13.354	ChemrytIQ
100-38-9	none	none	high	C6H15NS	133.258	0.17671	ChemrytIQ
100-94-7	none	none	none	Cl.C16H20N	226.342	-1.9788	ChemrytIQ
100020-95-9	high	none	low	C12H17OCl	212.719	-11.962	ChemrytIQ
1000-86-8	none	none	none	C7H12	96.1723	-10.397	ChemrytIQ
100-73-2	high	none	none	C6H8O2	112.128	-6.3422	ChemrytIQ
1000025-59-1	none	none	none	C14H11O3Cl	262.691	-1.449	ChemrytIQ
100-04-9	none	high	none	Cl.C8H10N3	148.188	-2.0275	ChemrytIQ
1000-68-6	none	none	none	C3H9NO3S2	171.24	-3.0843	ChemrytIQ
1000-83-5	low	high	high	C2H6N2OS	106.149	-2.264	ChemrytIQ
1000339-34-3	none	none	none	C11H12N3OBr	282.14	-5.9074	ChemrytIQ
100-89-0	none	none	low	C18H36O6B2	370.1	-16.157	ChemrytIQ
1000017-94-6	none	none	none	C8H5N2O2Cl	196.593	2.9136	ChemrytIQ
100-15-2	none	high	none	C7H8N2O2	152.153	-5.7806	ChemrytIQ
1000339-25-2	none	none	none	C14H8N2OBrF	319.133	-1.9975	ChemrytIQ
1000-41-5	none	none	low	C10H18O	154.252	-9.05	ChemrytIQ
100016-58-8	none	high	none	C19H19NO5	341.362	1.8385	ChemrytIQ
100-11-8	low	high	none	C7H6NO2Br	216.034	-13.162	ChemrytIQ
1000018-49-4	none	none	none	C14H19NO5S	313.373	2.5797	ChemrytIQ
100009-99-2	low	high	none	C21H25NO4	355.433	2.9337	ChemrytIQ
100004-92-0	none	none	none	C16H11NO2	249.268	-1.5746	ChemrytIQ
100-97-0	high	high	high	C6H12N4	140.189	1.5849	ChemrytIQ
100-26-5	none	none	none	C7H5NO4	167.12	-1.5746	ChemrytIQ
1000171-05-0	none	none	none	C27H37O3P	440.562	-24.592	ChemrytIQ
10001-46-4	none	none	none	C9H11N3O3	209.204	1.9565	ChemrytIQ
100-71-0	none	none	none	C7H9N	107.155	-2.2725	ChemrytIQ
100021-46-3	none	none	none	C9H11NO2	165.191	-3.1955	ChemrytIQ
1000335-27-2	none	none	none	C10H15N4OCl	242.709	0.81574	ChemrytIQ
10001-82-8	none	none	none	C24H26N4O5S	482.559	9.4242	ChemrytIQ