(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

C29H34O3 — CID 57258456

IUPAC(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
SMILESC=C1CCO[C@@]12CC[C@H]1[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(OC)cc3)C[C@@]12C
InChIInChI=1S/C29H34O3/c1-18-13-15-32-29(18)14-12-26-24-10-6-20-16-21(30)7-11-23(20)27(24)25(17-28(26,29)2)19-4-8-22(31-3)9-5-19/h4-5,8-9,16,24-26H,1,6-7,10-15,17H2,2-3H3/t24-,25+,26-,28-,29-/m0/s1
InChIKeyXPHBBLYYTQWHTI-GCNJZUOMSA-N
MW430.59 g/mol
LogP6.31
Rot. Bonds2

About (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

(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 (PubChem CID 57258456) has the molecular formula C29H34O3 and a molecular weight of 430.59 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID57258456
Molecular FormulaC29H34O3
Molecular Weight430.59 g/mol
Exact Mass430.25
IUPAC Name(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
SMILESC=C1CCO[C@@]12CC[C@H]1[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(OC)cc3)C[C@@]12C
InChIInChI=1S/C29H34O3/c1-18-13-15-32-29(18)14-12-26-24-10-6-20-16-21(30)7-11-23(20)27(24)25(17-28(26,29)2)19-4-8-22(31-3)9-5-19/h4-5,8-9,16,24-26H,1,6-7,10-15,17H2,2-3H3/t24-,25+,26-,28-,29-/m0/s1
InChIKeyXPHBBLYYTQWHTI-GCNJZUOMSA-N
XLogP6.31
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.59
LogP ≤ 56.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(1S,2S,5R,6R,9R)-9-(4-methoxyphenyl)-6-methyl-3'-methylidenespiro[8-oxatetracyclo[8.8.0.02,6.011,16]octadeca-10,15-diene-5,2'-oxolane]-14-one
CID 45271616
(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
methoxy-[4-[(8S,11R,13S,14S)-13-methyl-3'-methylidene-3-oxospiro[1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-11-yl]phenyl]phosphinic acid
CID 143531162
(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
ethane;(8S,11R,13S,14S,17R)-11-(4-hydroxyphenyl)-13-methyl-3'-methylidenespiro[1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-3-one;1,1,1-trifluoro-N-phenyl-N-(trifluoromethylsulfonyl)methanesulfonamide
CID 90750330
(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
(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
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
(13S,17S)-17-[1,1-difluoro-3-tri(propan-2-yl)silylprop-2-ynyl]-17-hydroxy-11-(4-methoxyphenyl)-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 140743048
(8S,11R,13S,14S,17R)-13-methyl-11-(4-propan-2-ylphenyl)spiro[1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-3-one
CID 70359028
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=C1CCO[C@@]12CC[C@H]1[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(OC)cc3)C[C@@]12C.
What is the InChIKey of (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?
The InChIKey is XPHBBLYYTQWHTI-GCNJZUOMSA-N. The full InChI is InChI=1S/C29H34O3/c1-18-13-15-32-29(18)14-12-26-24-10-6-20-16-21(30)7-11-23(20)27(24)25(17-28(26,29)2)19-4-8-22(31-3)9-5-19/h4-5,8-9,16,24-26H,1,6-7,10-15,17H2,2-3H3/t24-,25+,26-,28-,29-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 430.59 g/mol, XLogP of 6.31, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 57258456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).