(8R,9S,13S,14S)-13-ethyl-5',5'-dimethylspiro[1,2,4,6,7,8,9,11,12,14-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxane]-17-one

C24H34O3 — CID 12985833

IUPAC(8R,9S,13S,14S)-13-ethyl-5',5'-dimethylspiro[1,2,4,6,7,8,9,11,12,14-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxane]-17-one
SMILESCC[C@]12CC[C@@H]3C4=C(CC[C@H]3[C@@H]1C=CC2=O)CC1(CC4)OCC(C)(C)CO1
InChIInChI=1S/C24H34O3/c1-4-23-11-9-18-17-10-12-24(26-14-22(2,3)15-27-24)13-16(17)5-6-19(18)20(23)7-8-21(23)25/h7-8,18-20H,4-6,9-15H2,1-3H3/t18-,19-,20+,23+/m1/s1
InChIKeyDWZTYQDLBHFCDS-UGTOYMOASA-N
MW370.53 g/mol
LogP5.21
Rot. Bonds1

About (8R,9S,13S,14S)-13-ethyl-5',5'-dimethylspiro[1,2,4,6,7,8,9,11,12,14-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxane]-17-one

(8R,9S,13S,14S)-13-ethyl-5',5'-dimethylspiro[1,2,4,6,7,8,9,11,12,14-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxane]-17-one (PubChem CID 12985833) has the molecular formula C24H34O3 and a molecular weight of 370.53 g/mol. Its IUPAC name is (8R,9S,13S,14S)-13-ethyl-5',5'-dimethylspiro[1,2,4,6,7,8,9,11,12,14-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxane]-17-one.

Molecular Properties

Compound Name(8R,9S,13S,14S)-13-ethyl-5',5'-dimethylspiro[1,2,4,6,7,8,9,11,12,14-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxane]-17-one
PubChem CID12985833
Molecular FormulaC24H34O3
Molecular Weight370.53 g/mol
Exact Mass370.25
IUPAC Name(8R,9S,13S,14S)-13-ethyl-5',5'-dimethylspiro[1,2,4,6,7,8,9,11,12,14-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxane]-17-one
SMILESCC[C@]12CC[C@@H]3C4=C(CC[C@H]3[C@@H]1C=CC2=O)CC1(CC4)OCC(C)(C)CO1
InChIInChI=1S/C24H34O3/c1-4-23-11-9-18-17-10-12-24(26-14-22(2,3)15-27-24)13-16(17)5-6-19(18)20(23)7-8-21(23)25/h7-8,18-20H,4-6,9-15H2,1-3H3/t18-,19-,20+,23+/m1/s1
InChIKeyDWZTYQDLBHFCDS-UGTOYMOASA-N
XLogP5.21
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.53
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (8R,9S,13S,14S)-13-ethyl-5',5'-dimethylspiro[1,2,4,6,7,8,9,11,12,14-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxane]-17-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8R,9S,13S,14S)-13-ethyl-5',5'-dimethylspiro[1,2,4,6,7,8,9,11,12,14-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxane]-17-one?
The IUPAC name of (8R,9S,13S,14S)-13-ethyl-5',5'-dimethylspiro[1,2,4,6,7,8,9,11,12,14-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxane]-17-one (CID 12985833) is (8R,9S,13S,14S)-13-ethyl-5',5'-dimethylspiro[1,2,4,6,7,8,9,11,12,14-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxane]-17-one.
What is the SMILES notation for (8R,9S,13S,14S)-13-ethyl-5',5'-dimethylspiro[1,2,4,6,7,8,9,11,12,14-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxane]-17-one?
The canonical SMILES for (8R,9S,13S,14S)-13-ethyl-5',5'-dimethylspiro[1,2,4,6,7,8,9,11,12,14-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxane]-17-one is CC[C@]12CC[C@@H]3C4=C(CC[C@H]3[C@@H]1C=CC2=O)CC1(CC4)OCC(C)(C)CO1.
What is the InChIKey of (8R,9S,13S,14S)-13-ethyl-5',5'-dimethylspiro[1,2,4,6,7,8,9,11,12,14-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxane]-17-one?
The InChIKey is DWZTYQDLBHFCDS-UGTOYMOASA-N. The full InChI is InChI=1S/C24H34O3/c1-4-23-11-9-18-17-10-12-24(26-14-22(2,3)15-27-24)13-16(17)5-6-19(18)20(23)7-8-21(23)25/h7-8,18-20H,4-6,9-15H2,1-3H3/t18-,19-,20+,23+/m1/s1.
What are the key properties of (8R,9S,13S,14S)-13-ethyl-5',5'-dimethylspiro[1,2,4,6,7,8,9,11,12,14-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxane]-17-one?
(8R,9S,13S,14S)-13-ethyl-5',5'-dimethylspiro[1,2,4,6,7,8,9,11,12,14-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxane]-17-one has a molecular weight of 370.53 g/mol, XLogP of 5.21, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,13S,14S)-13-ethyl-5',5'-dimethylspiro[1,2,4,6,7,8,9,11,12,14-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxane]-17-one is sourced from PubChem (CID 12985833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).