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

C29H36O3 — CID 67831570

IUPAC(8R,9S,10R,11S,13S,14S)-13-methyl-11-(4-prop-2-enylphenyl)spiro[1,2,4,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one
SMILESC=CCc1ccc([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/C29H36O3/c1-3-4-19-5-7-20(8-6-19)24-18-28(2)25(11-12-26(28)30)23-10-9-21-17-29(31-15-16-32-29)14-13-22(21)27(23)24/h3,5-9,22-25,27H,1,4,10-18H2,2H3/t22-,23-,24+,25-,27+,28-/m0/s1
InChIKeySESBEQYDSGSFLG-HFELEXTESA-N
MW432.60 g/mol
LogP5.99
Rot. Bonds3

About (8R,9S,10R,11S,13S,14S)-13-methyl-11-(4-prop-2-enylphenyl)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-prop-2-enylphenyl)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 67831570) has the molecular formula C29H36O3 and a molecular weight of 432.60 g/mol. Its IUPAC name is (8R,9S,10R,11S,13S,14S)-13-methyl-11-(4-prop-2-enylphenyl)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-prop-2-enylphenyl)spiro[1,2,4,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one
PubChem CID67831570
Molecular FormulaC29H36O3
Molecular Weight432.60 g/mol
Exact Mass432.27
IUPAC Name(8R,9S,10R,11S,13S,14S)-13-methyl-11-(4-prop-2-enylphenyl)spiro[1,2,4,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one
SMILESC=CCc1ccc([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/C29H36O3/c1-3-4-19-5-7-20(8-6-19)24-18-28(2)25(11-12-26(28)30)23-10-9-21-17-29(31-15-16-32-29)14-13-22(21)27(23)24/h3,5-9,22-25,27H,1,4,10-18H2,2H3/t22-,23-,24+,25-,27+,28-/m0/s1
InChIKeySESBEQYDSGSFLG-HFELEXTESA-N
XLogP5.99
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.60
LogP ≤ 55.99
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-prop-2-enylphenyl)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-prop-2-enylphenyl)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-prop-2-enylphenyl)spiro[1,2,4,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one (CID 67831570) is (8R,9S,10R,11S,13S,14S)-13-methyl-11-(4-prop-2-enylphenyl)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-prop-2-enylphenyl)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-prop-2-enylphenyl)spiro[1,2,4,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one is C=CCc1ccc([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-prop-2-enylphenyl)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 SESBEQYDSGSFLG-HFELEXTESA-N. The full InChI is InChI=1S/C29H36O3/c1-3-4-19-5-7-20(8-6-19)24-18-28(2)25(11-12-26(28)30)23-10-9-21-17-29(31-15-16-32-29)14-13-22(21)27(23)24/h3,5-9,22-25,27H,1,4,10-18H2,2H3/t22-,23-,24+,25-,27+,28-/m0/s1.
What are the key properties of (8R,9S,10R,11S,13S,14S)-13-methyl-11-(4-prop-2-enylphenyl)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-prop-2-enylphenyl)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 432.60 g/mol, XLogP of 5.99, 3 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-prop-2-enylphenyl)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 67831570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).