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

C28H36O3 — CID 54369818

IUPAC(8R,9S,10R,13S,14S)-11-(4-ethylphenyl)-13-methylspiro[1,2,4,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one
SMILESCCc1ccc(C2C[C@]3(C)C(=O)CC[C@H]3[C@@H]3CC=C4CC5(CC[C@@H]4[C@@H]23)OCCO5)cc1
InChIInChI=1S/C28H36O3/c1-3-18-4-6-19(7-5-18)23-17-27(2)24(10-11-25(27)29)22-9-8-20-16-28(30-14-15-31-28)13-12-21(20)26(22)23/h4-8,21-24,26H,3,9-17H2,1-2H3/t21-,22-,23?,24-,26+,27-/m0/s1
InChIKeyUSJKOWNTMCYPSU-IVCVWLKGSA-N
MW420.59 g/mol
LogP5.83
Rot. Bonds2

About (8R,9S,10R,13S,14S)-11-(4-ethylphenyl)-13-methylspiro[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,13S,14S)-11-(4-ethylphenyl)-13-methylspiro[1,2,4,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one (PubChem CID 54369818) has the molecular formula C28H36O3 and a molecular weight of 420.59 g/mol. Its IUPAC name is (8R,9S,10R,13S,14S)-11-(4-ethylphenyl)-13-methylspiro[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,13S,14S)-11-(4-ethylphenyl)-13-methylspiro[1,2,4,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one
PubChem CID54369818
Molecular FormulaC28H36O3
Molecular Weight420.59 g/mol
Exact Mass420.27
IUPAC Name(8R,9S,10R,13S,14S)-11-(4-ethylphenyl)-13-methylspiro[1,2,4,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one
SMILESCCc1ccc(C2C[C@]3(C)C(=O)CC[C@H]3[C@@H]3CC=C4CC5(CC[C@@H]4[C@@H]23)OCCO5)cc1
InChIInChI=1S/C28H36O3/c1-3-18-4-6-19(7-5-18)23-17-27(2)24(10-11-25(27)29)22-9-8-20-16-28(30-14-15-31-28)13-12-21(20)26(22)23/h4-8,21-24,26H,3,9-17H2,1-2H3/t21-,22-,23?,24-,26+,27-/m0/s1
InChIKeyUSJKOWNTMCYPSU-IVCVWLKGSA-N
XLogP5.83
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.59
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (8R,9S,10R,13S,14S)-11-(4-ethylphenyl)-13-methylspiro[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,13S,14S)-11-(4-ethylphenyl)-13-methylspiro[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,13S,14S)-11-(4-ethylphenyl)-13-methylspiro[1,2,4,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one (CID 54369818) is (8R,9S,10R,13S,14S)-11-(4-ethylphenyl)-13-methylspiro[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,13S,14S)-11-(4-ethylphenyl)-13-methylspiro[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,13S,14S)-11-(4-ethylphenyl)-13-methylspiro[1,2,4,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one is CCc1ccc(C2C[C@]3(C)C(=O)CC[C@H]3[C@@H]3CC=C4CC5(CC[C@@H]4[C@@H]23)OCCO5)cc1.
What is the InChIKey of (8R,9S,10R,13S,14S)-11-(4-ethylphenyl)-13-methylspiro[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 USJKOWNTMCYPSU-IVCVWLKGSA-N. The full InChI is InChI=1S/C28H36O3/c1-3-18-4-6-19(7-5-18)23-17-27(2)24(10-11-25(27)29)22-9-8-20-16-28(30-14-15-31-28)13-12-21(20)26(22)23/h4-8,21-24,26H,3,9-17H2,1-2H3/t21-,22-,23?,24-,26+,27-/m0/s1.
What are the key properties of (8R,9S,10R,13S,14S)-11-(4-ethylphenyl)-13-methylspiro[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,13S,14S)-11-(4-ethylphenyl)-13-methylspiro[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 420.59 g/mol, XLogP of 5.83, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,10R,13S,14S)-11-(4-ethylphenyl)-13-methylspiro[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 54369818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).