(11R,13S,17R)-17-acetyl-17-(3-hydroxypropyl)-11-(4-methoxyphenyl)-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one

C30H38O4 — CID 10073067

IUPAC(11R,13S,17R)-17-acetyl-17-(3-hydroxypropyl)-11-(4-methoxyphenyl)-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
SMILESCOc1ccc([C@H]2C[C@@]3(C)C(CC[C@]3(CCCO)C(C)=O)C3CCC4=CC(=O)CCC4=C32)cc1
InChIInChI=1S/C30H38O4/c1-19(32)30(14-4-16-31)15-13-27-25-11-7-21-17-22(33)8-12-24(21)28(25)26(18-29(27,30)2)20-5-9-23(34-3)10-6-20/h5-6,9-10,17,25-27,31H,4,7-8,11-16,18H2,1-3H3/t25?,26-,27?,29+,30-/m1/s1
InChIKeyMCXYMTXGIJMXIV-ZVHIGBTLSA-N
MW462.63 g/mol
LogP5.94
Rot. Bonds6

About (11R,13S,17R)-17-acetyl-17-(3-hydroxypropyl)-11-(4-methoxyphenyl)-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one

(11R,13S,17R)-17-acetyl-17-(3-hydroxypropyl)-11-(4-methoxyphenyl)-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one (PubChem CID 10073067) has the molecular formula C30H38O4 and a molecular weight of 462.63 g/mol. Its IUPAC name is (11R,13S,17R)-17-acetyl-17-(3-hydroxypropyl)-11-(4-methoxyphenyl)-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(11R,13S,17R)-17-acetyl-17-(3-hydroxypropyl)-11-(4-methoxyphenyl)-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
PubChem CID10073067
Molecular FormulaC30H38O4
Molecular Weight462.63 g/mol
Exact Mass462.28
IUPAC Name(11R,13S,17R)-17-acetyl-17-(3-hydroxypropyl)-11-(4-methoxyphenyl)-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
SMILESCOc1ccc([C@H]2C[C@@]3(C)C(CC[C@]3(CCCO)C(C)=O)C3CCC4=CC(=O)CCC4=C32)cc1
InChIInChI=1S/C30H38O4/c1-19(32)30(14-4-16-31)15-13-27-25-11-7-21-17-22(33)8-12-24(21)28(25)26(18-29(27,30)2)20-5-9-23(34-3)10-6-20/h5-6,9-10,17,25-27,31H,4,7-8,11-16,18H2,1-3H3/t25?,26-,27?,29+,30-/m1/s1
InChIKeyMCXYMTXGIJMXIV-ZVHIGBTLSA-N
XLogP5.94
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.63
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (11R,13S,17R)-17-acetyl-17-(3-hydroxypropyl)-11-(4-methoxyphenyl)-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one with MolForge

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Related Compounds

(8S,11R,14S,17R)-17-methoxy-17-(methoxymethyl)-11-(4-methoxyphenyl)-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 67625523
(8S,11R,13S,14S)-17-methoxy-17-(methoxymethyl)-11-(4-methoxyphenyl)-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 145492970
(8S,11R,13S,14S,17S)-11-(4-methoxyphenyl)-13-methyl-3'-methylidenespiro[1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-3-one
CID 57258456
(8S,11R,13S,14R,17S)-11-[4-(dimethylamino)phenyl]-17-hydroxy-17-(3-hydroxypropyl)-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 67787746
(13S)-17-hydroxy-17-(3-hydroxypropyl)-13-methyl-11-[4-(methylamino)phenyl]-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 70952881
(8S,13S,14S)-17-amino-11-[4-(dimethylamino)phenyl]-17-(3-hydroxypropyl)-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 90822925
(8S,11R,13R,14S,17S)-11-[4-[4-(dimethylamino)phenyl]phenyl]-17-hydroxy-17-(3-hydroxypropyl)-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 67784626
(13R,17S)-17-hydroxy-17-(3-hydroxypropyl)-13-methyl-11-(4-thiophen-3-ylphenyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 11755256
17-acetyl-11-(4-aminophenyl)-17-hydroxy-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 85448960
[(8R,11S,13S,14R,17R)-17-acetyl-11-[4-(dimethylamino)phenyl]-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 171396031
4-[(8S,11R,13S,14S)-17-hydroxy-17-(methoxymethyl)-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]benzoic acid
CID 23650949
(8S,11R,13S,17R)-17-acetyl-11-[4-(dimethylamino)phenyl]-17-hydroxy-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 138642914

Frequently Asked Questions

What is the IUPAC name of (11R,13S,17R)-17-acetyl-17-(3-hydroxypropyl)-11-(4-methoxyphenyl)-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of (11R,13S,17R)-17-acetyl-17-(3-hydroxypropyl)-11-(4-methoxyphenyl)-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one (CID 10073067) is (11R,13S,17R)-17-acetyl-17-(3-hydroxypropyl)-11-(4-methoxyphenyl)-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (11R,13S,17R)-17-acetyl-17-(3-hydroxypropyl)-11-(4-methoxyphenyl)-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for (11R,13S,17R)-17-acetyl-17-(3-hydroxypropyl)-11-(4-methoxyphenyl)-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one is COc1ccc([C@H]2C[C@@]3(C)C(CC[C@]3(CCCO)C(C)=O)C3CCC4=CC(=O)CCC4=C32)cc1.
What is the InChIKey of (11R,13S,17R)-17-acetyl-17-(3-hydroxypropyl)-11-(4-methoxyphenyl)-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is MCXYMTXGIJMXIV-ZVHIGBTLSA-N. The full InChI is InChI=1S/C30H38O4/c1-19(32)30(14-4-16-31)15-13-27-25-11-7-21-17-22(33)8-12-24(21)28(25)26(18-29(27,30)2)20-5-9-23(34-3)10-6-20/h5-6,9-10,17,25-27,31H,4,7-8,11-16,18H2,1-3H3/t25?,26-,27?,29+,30-/m1/s1.
What are the key properties of (11R,13S,17R)-17-acetyl-17-(3-hydroxypropyl)-11-(4-methoxyphenyl)-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?
(11R,13S,17R)-17-acetyl-17-(3-hydroxypropyl)-11-(4-methoxyphenyl)-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 462.63 g/mol, XLogP of 5.94, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (11R,13S,17R)-17-acetyl-17-(3-hydroxypropyl)-11-(4-methoxyphenyl)-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 10073067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).