(8S,9S,10R,13S,14S)-13-ethyl-17-(4-methoxyphenyl)spiro[1,2,4,7,8,9,10,12,14,15-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-11-one

C28H34O4 — CID 10972123

IUPAC(8S,9S,10R,13S,14S)-13-ethyl-17-(4-methoxyphenyl)spiro[1,2,4,7,8,9,10,12,14,15-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-11-one
SMILESCC[C@]12CC(=O)[C@H]3[C@@H](CC=C4CC5(CC[C@@H]43)OCCO5)[C@@H]1CC=C2c1ccc(OC)cc1
InChIInChI=1S/C28H34O4/c1-3-27-17-25(29)26-21-12-13-28(31-14-15-32-28)16-19(21)6-9-22(26)24(27)11-10-23(27)18-4-7-20(30-2)8-5-18/h4-8,10,21-22,24,26H,3,9,11-17H2,1-2H3/t21-,22-,24-,26+,27+/m0/s1
InChIKeyAWVKLMYYFCBRRJ-DSVANHEQSA-N
MW434.58 g/mol
LogP5.57
Rot. Bonds3

About (8S,9S,10R,13S,14S)-13-ethyl-17-(4-methoxyphenyl)spiro[1,2,4,7,8,9,10,12,14,15-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-11-one

(8S,9S,10R,13S,14S)-13-ethyl-17-(4-methoxyphenyl)spiro[1,2,4,7,8,9,10,12,14,15-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-11-one (PubChem CID 10972123) has the molecular formula C28H34O4 and a molecular weight of 434.58 g/mol. Its IUPAC name is (8S,9S,10R,13S,14S)-13-ethyl-17-(4-methoxyphenyl)spiro[1,2,4,7,8,9,10,12,14,15-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-11-one.

Molecular Properties

Compound Name(8S,9S,10R,13S,14S)-13-ethyl-17-(4-methoxyphenyl)spiro[1,2,4,7,8,9,10,12,14,15-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-11-one
PubChem CID10972123
Molecular FormulaC28H34O4
Molecular Weight434.58 g/mol
Exact Mass434.25
IUPAC Name(8S,9S,10R,13S,14S)-13-ethyl-17-(4-methoxyphenyl)spiro[1,2,4,7,8,9,10,12,14,15-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-11-one
SMILESCC[C@]12CC(=O)[C@H]3[C@@H](CC=C4CC5(CC[C@@H]43)OCCO5)[C@@H]1CC=C2c1ccc(OC)cc1
InChIInChI=1S/C28H34O4/c1-3-27-17-25(29)26-21-12-13-28(31-14-15-32-28)16-19(21)6-9-22(26)24(27)11-10-23(27)18-4-7-20(30-2)8-5-18/h4-8,10,21-22,24,26H,3,9,11-17H2,1-2H3/t21-,22-,24-,26+,27+/m0/s1
InChIKeyAWVKLMYYFCBRRJ-DSVANHEQSA-N
XLogP5.57
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.58
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (8S,9S,10R,13S,14S)-13-ethyl-17-(4-methoxyphenyl)spiro[1,2,4,7,8,9,10,12,14,15-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-11-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8S,9S,10R,13S,14S)-13-ethyl-17-(4-methoxyphenyl)spiro[1,2,4,7,8,9,10,12,14,15-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-11-one?
The IUPAC name of (8S,9S,10R,13S,14S)-13-ethyl-17-(4-methoxyphenyl)spiro[1,2,4,7,8,9,10,12,14,15-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-11-one (CID 10972123) is (8S,9S,10R,13S,14S)-13-ethyl-17-(4-methoxyphenyl)spiro[1,2,4,7,8,9,10,12,14,15-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-11-one.
What is the SMILES notation for (8S,9S,10R,13S,14S)-13-ethyl-17-(4-methoxyphenyl)spiro[1,2,4,7,8,9,10,12,14,15-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-11-one?
The canonical SMILES for (8S,9S,10R,13S,14S)-13-ethyl-17-(4-methoxyphenyl)spiro[1,2,4,7,8,9,10,12,14,15-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-11-one is CC[C@]12CC(=O)[C@H]3[C@@H](CC=C4CC5(CC[C@@H]43)OCCO5)[C@@H]1CC=C2c1ccc(OC)cc1.
What is the InChIKey of (8S,9S,10R,13S,14S)-13-ethyl-17-(4-methoxyphenyl)spiro[1,2,4,7,8,9,10,12,14,15-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-11-one?
The InChIKey is AWVKLMYYFCBRRJ-DSVANHEQSA-N. The full InChI is InChI=1S/C28H34O4/c1-3-27-17-25(29)26-21-12-13-28(31-14-15-32-28)16-19(21)6-9-22(26)24(27)11-10-23(27)18-4-7-20(30-2)8-5-18/h4-8,10,21-22,24,26H,3,9,11-17H2,1-2H3/t21-,22-,24-,26+,27+/m0/s1.
What are the key properties of (8S,9S,10R,13S,14S)-13-ethyl-17-(4-methoxyphenyl)spiro[1,2,4,7,8,9,10,12,14,15-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-11-one?
(8S,9S,10R,13S,14S)-13-ethyl-17-(4-methoxyphenyl)spiro[1,2,4,7,8,9,10,12,14,15-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-11-one has a molecular weight of 434.58 g/mol, XLogP of 5.57, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9S,10R,13S,14S)-13-ethyl-17-(4-methoxyphenyl)spiro[1,2,4,7,8,9,10,12,14,15-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-11-one is sourced from PubChem (CID 10972123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).