(8R,9S,10R,11S,13S,14S)-13-methyl-11-(4-methylphenyl)spiro[1,2,4,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one

C27H34O3 — CID 67788999

IUPAC(8R,9S,10R,11S,13S,14S)-13-methyl-11-(4-methylphenyl)spiro[1,2,4,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one
SMILESCc1ccc([C@H]2C[C@]3(C)C(=O)CC[C@H]3[C@@H]3CC=C4CC5(CC[C@@H]4[C@H]32)OCCO5)cc1
InChIInChI=1S/C27H34O3/c1-17-3-5-18(6-4-17)22-16-26(2)23(9-10-24(26)28)21-8-7-19-15-27(29-13-14-30-27)12-11-20(19)25(21)22/h3-7,20-23,25H,8-16H2,1-2H3/t20-,21-,22+,23-,25+,26-/m0/s1
InChIKeyFVGWEBBAAOLFIT-IEGMELPYSA-N
MW406.57 g/mol
LogP5.57
Rot. Bonds1

About (8R,9S,10R,11S,13S,14S)-13-methyl-11-(4-methylphenyl)spiro[1,2,4,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one

(8R,9S,10R,11S,13S,14S)-13-methyl-11-(4-methylphenyl)spiro[1,2,4,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one (PubChem CID 67788999) has the molecular formula C27H34O3 and a molecular weight of 406.57 g/mol. Its IUPAC name is (8R,9S,10R,11S,13S,14S)-13-methyl-11-(4-methylphenyl)spiro[1,2,4,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one.

Molecular Properties

Compound Name(8R,9S,10R,11S,13S,14S)-13-methyl-11-(4-methylphenyl)spiro[1,2,4,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one
PubChem CID67788999
Molecular FormulaC27H34O3
Molecular Weight406.57 g/mol
Exact Mass406.25
IUPAC Name(8R,9S,10R,11S,13S,14S)-13-methyl-11-(4-methylphenyl)spiro[1,2,4,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one
SMILESCc1ccc([C@H]2C[C@]3(C)C(=O)CC[C@H]3[C@@H]3CC=C4CC5(CC[C@@H]4[C@H]32)OCCO5)cc1
InChIInChI=1S/C27H34O3/c1-17-3-5-18(6-4-17)22-16-26(2)23(9-10-24(26)28)21-8-7-19-15-27(29-13-14-30-27)12-11-20(19)25(21)22/h3-7,20-23,25H,8-16H2,1-2H3/t20-,21-,22+,23-,25+,26-/m0/s1
InChIKeyFVGWEBBAAOLFIT-IEGMELPYSA-N
XLogP5.57
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.57
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (8R,9S,10R,11S,13S,14S)-13-methyl-11-(4-methylphenyl)spiro[1,2,4,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8R,9S,10R,11S,13S,14S)-13-methyl-11-(4-methylphenyl)spiro[1,2,4,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one?
The IUPAC name of (8R,9S,10R,11S,13S,14S)-13-methyl-11-(4-methylphenyl)spiro[1,2,4,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one (CID 67788999) is (8R,9S,10R,11S,13S,14S)-13-methyl-11-(4-methylphenyl)spiro[1,2,4,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one.
What is the SMILES notation for (8R,9S,10R,11S,13S,14S)-13-methyl-11-(4-methylphenyl)spiro[1,2,4,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one?
The canonical SMILES for (8R,9S,10R,11S,13S,14S)-13-methyl-11-(4-methylphenyl)spiro[1,2,4,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one is Cc1ccc([C@H]2C[C@]3(C)C(=O)CC[C@H]3[C@@H]3CC=C4CC5(CC[C@@H]4[C@H]32)OCCO5)cc1.
What is the InChIKey of (8R,9S,10R,11S,13S,14S)-13-methyl-11-(4-methylphenyl)spiro[1,2,4,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one?
The InChIKey is FVGWEBBAAOLFIT-IEGMELPYSA-N. The full InChI is InChI=1S/C27H34O3/c1-17-3-5-18(6-4-17)22-16-26(2)23(9-10-24(26)28)21-8-7-19-15-27(29-13-14-30-27)12-11-20(19)25(21)22/h3-7,20-23,25H,8-16H2,1-2H3/t20-,21-,22+,23-,25+,26-/m0/s1.
What are the key properties of (8R,9S,10R,11S,13S,14S)-13-methyl-11-(4-methylphenyl)spiro[1,2,4,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one?
(8R,9S,10R,11S,13S,14S)-13-methyl-11-(4-methylphenyl)spiro[1,2,4,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one has a molecular weight of 406.57 g/mol, XLogP of 5.57, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,10R,11S,13S,14S)-13-methyl-11-(4-methylphenyl)spiro[1,2,4,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one is sourced from PubChem (CID 67788999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).