(4aR,4bS,5S,6aS,10aS,10bR)-5-(4-acetylphenyl)-8-chloro-7-hydroxy-7-[(Z)-3-hydroxyprop-1-enyl]-6a-methyl-4,4a,4b,5,6,10,10a,10b,11,12-decahydro-3H-chrysen-2-one

C30H35ClO4 — CID 67652361

IUPAC(4aR,4bS,5S,6aS,10aS,10bR)-5-(4-acetylphenyl)-8-chloro-7-hydroxy-7-[(Z)-3-hydroxyprop-1-enyl]-6a-methyl-4,4a,4b,5,6,10,10a,10b,11,12-decahydro-3H-chrysen-2-one
SMILESCC(=O)c1ccc([C@H]2C[C@@]3(C)[C@@H](CC=C(Cl)C3(O)/C=C\CO)[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]32)cc1
InChIInChI=1S/C30H35ClO4/c1-18(33)19-4-6-20(7-5-19)25-17-29(2)26(12-13-27(31)30(29,35)14-3-15-32)24-10-8-21-16-22(34)9-11-23(21)28(24)25/h3-7,13-14,16,23-26,28,32,35H,8-12,15,17H2,1-2H3/b14-3-/t23-,24-,25+,26-,28+,29-,30?/m0/s1
InChIKeyDKKJEMXFNDICKZ-IACFWABASA-N
MW495.06 g/mol
LogP5.74
Rot. Bonds4

About (4aR,4bS,5S,6aS,10aS,10bR)-5-(4-acetylphenyl)-8-chloro-7-hydroxy-7-[(Z)-3-hydroxyprop-1-enyl]-6a-methyl-4,4a,4b,5,6,10,10a,10b,11,12-decahydro-3H-chrysen-2-one

(4aR,4bS,5S,6aS,10aS,10bR)-5-(4-acetylphenyl)-8-chloro-7-hydroxy-7-[(Z)-3-hydroxyprop-1-enyl]-6a-methyl-4,4a,4b,5,6,10,10a,10b,11,12-decahydro-3H-chrysen-2-one (PubChem CID 67652361) has the molecular formula C30H35ClO4 and a molecular weight of 495.06 g/mol. Its IUPAC name is (4aR,4bS,5S,6aS,10aS,10bR)-5-(4-acetylphenyl)-8-chloro-7-hydroxy-7-[(Z)-3-hydroxyprop-1-enyl]-6a-methyl-4,4a,4b,5,6,10,10a,10b,11,12-decahydro-3H-chrysen-2-one.

Molecular Properties

Compound Name(4aR,4bS,5S,6aS,10aS,10bR)-5-(4-acetylphenyl)-8-chloro-7-hydroxy-7-[(Z)-3-hydroxyprop-1-enyl]-6a-methyl-4,4a,4b,5,6,10,10a,10b,11,12-decahydro-3H-chrysen-2-one
PubChem CID67652361
Molecular FormulaC30H35ClO4
Molecular Weight495.06 g/mol
Exact Mass494.22
IUPAC Name(4aR,4bS,5S,6aS,10aS,10bR)-5-(4-acetylphenyl)-8-chloro-7-hydroxy-7-[(Z)-3-hydroxyprop-1-enyl]-6a-methyl-4,4a,4b,5,6,10,10a,10b,11,12-decahydro-3H-chrysen-2-one
SMILESCC(=O)c1ccc([C@H]2C[C@@]3(C)[C@@H](CC=C(Cl)C3(O)/C=C\CO)[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]32)cc1
InChIInChI=1S/C30H35ClO4/c1-18(33)19-4-6-20(7-5-19)25-17-29(2)26(12-13-27(31)30(29,35)14-3-15-32)24-10-8-21-16-22(34)9-11-23(21)28(24)25/h3-7,13-14,16,23-26,28,32,35H,8-12,15,17H2,1-2H3/b14-3-/t23-,24-,25+,26-,28+,29-,30?/m0/s1
InChIKeyDKKJEMXFNDICKZ-IACFWABASA-N
XLogP5.74
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.06
LogP ≤ 55.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (4aR,4bS,5S,6aS,10aS,10bR)-5-(4-acetylphenyl)-8-chloro-7-hydroxy-7-[(Z)-3-hydroxyprop-1-enyl]-6a-methyl-4,4a,4b,5,6,10,10a,10b,11,12-decahydro-3H-chrysen-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aR,4bS,5S,6aS,10aS,10bR)-5-(4-acetylphenyl)-8-chloro-7-hydroxy-7-[(Z)-3-hydroxyprop-1-enyl]-6a-methyl-4,4a,4b,5,6,10,10a,10b,11,12-decahydro-3H-chrysen-2-one?
The IUPAC name of (4aR,4bS,5S,6aS,10aS,10bR)-5-(4-acetylphenyl)-8-chloro-7-hydroxy-7-[(Z)-3-hydroxyprop-1-enyl]-6a-methyl-4,4a,4b,5,6,10,10a,10b,11,12-decahydro-3H-chrysen-2-one (CID 67652361) is (4aR,4bS,5S,6aS,10aS,10bR)-5-(4-acetylphenyl)-8-chloro-7-hydroxy-7-[(Z)-3-hydroxyprop-1-enyl]-6a-methyl-4,4a,4b,5,6,10,10a,10b,11,12-decahydro-3H-chrysen-2-one.
What is the SMILES notation for (4aR,4bS,5S,6aS,10aS,10bR)-5-(4-acetylphenyl)-8-chloro-7-hydroxy-7-[(Z)-3-hydroxyprop-1-enyl]-6a-methyl-4,4a,4b,5,6,10,10a,10b,11,12-decahydro-3H-chrysen-2-one?
The canonical SMILES for (4aR,4bS,5S,6aS,10aS,10bR)-5-(4-acetylphenyl)-8-chloro-7-hydroxy-7-[(Z)-3-hydroxyprop-1-enyl]-6a-methyl-4,4a,4b,5,6,10,10a,10b,11,12-decahydro-3H-chrysen-2-one is CC(=O)c1ccc([C@H]2C[C@@]3(C)[C@@H](CC=C(Cl)C3(O)/C=C\CO)[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]32)cc1.
What is the InChIKey of (4aR,4bS,5S,6aS,10aS,10bR)-5-(4-acetylphenyl)-8-chloro-7-hydroxy-7-[(Z)-3-hydroxyprop-1-enyl]-6a-methyl-4,4a,4b,5,6,10,10a,10b,11,12-decahydro-3H-chrysen-2-one?
The InChIKey is DKKJEMXFNDICKZ-IACFWABASA-N. The full InChI is InChI=1S/C30H35ClO4/c1-18(33)19-4-6-20(7-5-19)25-17-29(2)26(12-13-27(31)30(29,35)14-3-15-32)24-10-8-21-16-22(34)9-11-23(21)28(24)25/h3-7,13-14,16,23-26,28,32,35H,8-12,15,17H2,1-2H3/b14-3-/t23-,24-,25+,26-,28+,29-,30?/m0/s1.
What are the key properties of (4aR,4bS,5S,6aS,10aS,10bR)-5-(4-acetylphenyl)-8-chloro-7-hydroxy-7-[(Z)-3-hydroxyprop-1-enyl]-6a-methyl-4,4a,4b,5,6,10,10a,10b,11,12-decahydro-3H-chrysen-2-one?
(4aR,4bS,5S,6aS,10aS,10bR)-5-(4-acetylphenyl)-8-chloro-7-hydroxy-7-[(Z)-3-hydroxyprop-1-enyl]-6a-methyl-4,4a,4b,5,6,10,10a,10b,11,12-decahydro-3H-chrysen-2-one has a molecular weight of 495.06 g/mol, XLogP of 5.74, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,4bS,5S,6aS,10aS,10bR)-5-(4-acetylphenyl)-8-chloro-7-hydroxy-7-[(Z)-3-hydroxyprop-1-enyl]-6a-methyl-4,4a,4b,5,6,10,10a,10b,11,12-decahydro-3H-chrysen-2-one is sourced from PubChem (CID 67652361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).