(1S,2S,4S,7S,9R)-9-(4-acetylphenyl)-6-methoxy-7-methylpentacyclo[8.8.0.02,7.04,6.011,16]octadeca-10,15-dien-14-one

C28H32O3 — CID 67625598

IUPAC(1S,2S,4S,7S,9R)-9-(4-acetylphenyl)-6-methoxy-7-methylpentacyclo[8.8.0.02,7.04,6.011,16]octadeca-10,15-dien-14-one
SMILESCOC12CC1C[C@H]1[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(C(C)=O)cc3)C[C@@]12C
InChIInChI=1S/C28H32O3/c1-16(29)17-4-6-18(7-5-17)24-15-27(2)25(13-20-14-28(20,27)31-3)23-10-8-19-12-21(30)9-11-22(19)26(23)24/h4-7,12,20,23-25H,8-11,13-15H2,1-3H3/t20?,23-,24+,25-,27-,28?/m0/s1
InChIKeyRXXBFSSUIXNCKO-OMTAIEACSA-N
MW416.56 g/mol
LogP5.80
Rot. Bonds3

About (1S,2S,4S,7S,9R)-9-(4-acetylphenyl)-6-methoxy-7-methylpentacyclo[8.8.0.02,7.04,6.011,16]octadeca-10,15-dien-14-one

(1S,2S,4S,7S,9R)-9-(4-acetylphenyl)-6-methoxy-7-methylpentacyclo[8.8.0.02,7.04,6.011,16]octadeca-10,15-dien-14-one (PubChem CID 67625598) has the molecular formula C28H32O3 and a molecular weight of 416.56 g/mol. Its IUPAC name is (1S,2S,4S,7S,9R)-9-(4-acetylphenyl)-6-methoxy-7-methylpentacyclo[8.8.0.02,7.04,6.011,16]octadeca-10,15-dien-14-one.

Molecular Properties

Compound Name(1S,2S,4S,7S,9R)-9-(4-acetylphenyl)-6-methoxy-7-methylpentacyclo[8.8.0.02,7.04,6.011,16]octadeca-10,15-dien-14-one
PubChem CID67625598
Molecular FormulaC28H32O3
Molecular Weight416.56 g/mol
Exact Mass416.24
IUPAC Name(1S,2S,4S,7S,9R)-9-(4-acetylphenyl)-6-methoxy-7-methylpentacyclo[8.8.0.02,7.04,6.011,16]octadeca-10,15-dien-14-one
SMILESCOC12CC1C[C@H]1[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(C(C)=O)cc3)C[C@@]12C
InChIInChI=1S/C28H32O3/c1-16(29)17-4-6-18(7-5-17)24-15-27(2)25(13-20-14-28(20,27)31-3)23-10-8-19-12-21(30)9-11-22(19)26(23)24/h4-7,12,20,23-25H,8-11,13-15H2,1-3H3/t20?,23-,24+,25-,27-,28?/m0/s1
InChIKeyRXXBFSSUIXNCKO-OMTAIEACSA-N
XLogP5.80
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.56
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1S,2S,4S,7S,9R)-9-(4-acetylphenyl)-6-methoxy-7-methylpentacyclo[8.8.0.02,7.04,6.011,16]octadeca-10,15-dien-14-one with MolForge

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Related Compounds

(1S,2S,4S,7S,9R)-6-butoxy-9-[4-(dimethylamino)phenyl]-7-methylpentacyclo[8.8.0.02,7.04,6.011,16]octadeca-10,15-dien-14-one
CID 67832474
(13S,17S)-11-(4-acetylphenyl)-17-hydroxy-13-methyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 146156337
(8S,11R,13S,14S,17R)-11-(4-acetylphenyl)-13-methyl-3'-methylidenespiro[1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-3-one;methane
CID 158784137
(1S,2S,4S,6S,7S,9R)-6-[tert-butyl(dimethyl)silyl]oxy-9-(4-methoxyphenyl)-7-methylpentacyclo[8.8.0.02,7.04,6.011,16]octadeca-10,15-dien-14-one
CID 67832484
(8S,11R,13S,14S,17S)-11-(4-acetylphenyl)-4',4'-dideuterio-3'-(dideuterio(113C)methylidene)-13-methylspiro[1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-3-one
CID 100943679
(8S,11R,13S,14S,17R)-11-(4-acetylphenyl)-17-hydroxy-17-(3-hydroxyprop-1-enyl)-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 57268659
(8S,11R,13S,14S,17S)-11-(4-acetylphenyl)-17-ethynyl-17-hydroxy-13,16-dimethyl-1,2,6,7,8,11,12,14-octahydrocyclopenta[a]phenanthren-3-one
CID 139772826
(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
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
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,14S,17S)-11-(4-acetylphenyl)-17-[2-(4-hydroxybut-2-ynoxy)acetyl]-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 91231226
(17S)-11-[4-(dimethylamino)phenyl]-17-hydroxy-13-methyl-17-prop-1-en-2-yl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 90393058

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4S,7S,9R)-9-(4-acetylphenyl)-6-methoxy-7-methylpentacyclo[8.8.0.02,7.04,6.011,16]octadeca-10,15-dien-14-one?
The IUPAC name of (1S,2S,4S,7S,9R)-9-(4-acetylphenyl)-6-methoxy-7-methylpentacyclo[8.8.0.02,7.04,6.011,16]octadeca-10,15-dien-14-one (CID 67625598) is (1S,2S,4S,7S,9R)-9-(4-acetylphenyl)-6-methoxy-7-methylpentacyclo[8.8.0.02,7.04,6.011,16]octadeca-10,15-dien-14-one.
What is the SMILES notation for (1S,2S,4S,7S,9R)-9-(4-acetylphenyl)-6-methoxy-7-methylpentacyclo[8.8.0.02,7.04,6.011,16]octadeca-10,15-dien-14-one?
The canonical SMILES for (1S,2S,4S,7S,9R)-9-(4-acetylphenyl)-6-methoxy-7-methylpentacyclo[8.8.0.02,7.04,6.011,16]octadeca-10,15-dien-14-one is COC12CC1C[C@H]1[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(C(C)=O)cc3)C[C@@]12C.
What is the InChIKey of (1S,2S,4S,7S,9R)-9-(4-acetylphenyl)-6-methoxy-7-methylpentacyclo[8.8.0.02,7.04,6.011,16]octadeca-10,15-dien-14-one?
The InChIKey is RXXBFSSUIXNCKO-OMTAIEACSA-N. The full InChI is InChI=1S/C28H32O3/c1-16(29)17-4-6-18(7-5-17)24-15-27(2)25(13-20-14-28(20,27)31-3)23-10-8-19-12-21(30)9-11-22(19)26(23)24/h4-7,12,20,23-25H,8-11,13-15H2,1-3H3/t20?,23-,24+,25-,27-,28?/m0/s1.
What are the key properties of (1S,2S,4S,7S,9R)-9-(4-acetylphenyl)-6-methoxy-7-methylpentacyclo[8.8.0.02,7.04,6.011,16]octadeca-10,15-dien-14-one?
(1S,2S,4S,7S,9R)-9-(4-acetylphenyl)-6-methoxy-7-methylpentacyclo[8.8.0.02,7.04,6.011,16]octadeca-10,15-dien-14-one has a molecular weight of 416.56 g/mol, XLogP of 5.80, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4S,7S,9R)-9-(4-acetylphenyl)-6-methoxy-7-methylpentacyclo[8.8.0.02,7.04,6.011,16]octadeca-10,15-dien-14-one is sourced from PubChem (CID 67625598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).