(8S,13S,14S,17S)-1-(4-acetylphenyl)-13-methyl-3'-methylidenespiro[1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-3-one

C30H34O3 — CID 67022900

IUPAC(8S,13S,14S,17S)-1-(4-acetylphenyl)-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)CC(c5ccc(C(C)=O)cc5)C4=C3CC[C@@]12C
InChIInChI=1S/C30H34O3/c1-18-12-15-33-30(18)14-11-27-24-9-8-22-16-23(32)17-26(21-6-4-20(5-7-21)19(2)31)28(22)25(24)10-13-29(27,30)3/h4-7,16,24,26-27H,1,8-15,17H2,2-3H3/t24-,26?,27+,29+,30+/m1/s1
InChIKeyTWLDNYXKOHHHPB-CNPYCUCMSA-N
MW442.60 g/mol
LogP6.50
Rot. Bonds2

About (8S,13S,14S,17S)-1-(4-acetylphenyl)-13-methyl-3'-methylidenespiro[1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-3-one

(8S,13S,14S,17S)-1-(4-acetylphenyl)-13-methyl-3'-methylidenespiro[1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-3-one (PubChem CID 67022900) has the molecular formula C30H34O3 and a molecular weight of 442.60 g/mol. Its IUPAC name is (8S,13S,14S,17S)-1-(4-acetylphenyl)-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,13S,14S,17S)-1-(4-acetylphenyl)-13-methyl-3'-methylidenespiro[1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-3-one
PubChem CID67022900
Molecular FormulaC30H34O3
Molecular Weight442.60 g/mol
Exact Mass442.25
IUPAC Name(8S,13S,14S,17S)-1-(4-acetylphenyl)-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)CC(c5ccc(C(C)=O)cc5)C4=C3CC[C@@]12C
InChIInChI=1S/C30H34O3/c1-18-12-15-33-30(18)14-11-27-24-9-8-22-16-23(32)17-26(21-6-4-20(5-7-21)19(2)31)28(22)25(24)10-13-29(27,30)3/h4-7,16,24,26-27H,1,8-15,17H2,2-3H3/t24-,26?,27+,29+,30+/m1/s1
InChIKeyTWLDNYXKOHHHPB-CNPYCUCMSA-N
XLogP6.50
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.60
LogP ≤ 56.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (8S,13S,14S,17S)-1-(4-acetylphenyl)-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

(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,8S,13S,14S,17R)-17-ethynyl-17-hydroxy-13-methyl-1-(4-propanoylphenyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 88638521
(1S,8S,13S,14S,17S)-17-hydroxy-13-methyl-1-(4-propanoylphenyl)-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 70402825
(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,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
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
(1S,8S,13S,14S,17R)-1-hydroxy-17-(2-hydroxypropanoyl)-13,17-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 70189814
(8S,13S,14S)-13-methyl-1-[4-(4-phenylpiperidine-1-carbonyl)phenyl]-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 123962717
(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
(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
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,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

Frequently Asked Questions

What is the IUPAC name of (8S,13S,14S,17S)-1-(4-acetylphenyl)-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,13S,14S,17S)-1-(4-acetylphenyl)-13-methyl-3'-methylidenespiro[1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-3-one (CID 67022900) is (8S,13S,14S,17S)-1-(4-acetylphenyl)-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,13S,14S,17S)-1-(4-acetylphenyl)-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,13S,14S,17S)-1-(4-acetylphenyl)-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)CC(c5ccc(C(C)=O)cc5)C4=C3CC[C@@]12C.
What is the InChIKey of (8S,13S,14S,17S)-1-(4-acetylphenyl)-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 TWLDNYXKOHHHPB-CNPYCUCMSA-N. The full InChI is InChI=1S/C30H34O3/c1-18-12-15-33-30(18)14-11-27-24-9-8-22-16-23(32)17-26(21-6-4-20(5-7-21)19(2)31)28(22)25(24)10-13-29(27,30)3/h4-7,16,24,26-27H,1,8-15,17H2,2-3H3/t24-,26?,27+,29+,30+/m1/s1.
What are the key properties of (8S,13S,14S,17S)-1-(4-acetylphenyl)-13-methyl-3'-methylidenespiro[1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-3-one?
(8S,13S,14S,17S)-1-(4-acetylphenyl)-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 442.60 g/mol, XLogP of 6.50, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,13S,14S,17S)-1-(4-acetylphenyl)-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 67022900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).