(8R,9S,10R,13S,14S)-13-ethyl-5',5'-dimethylspiro[1,2,4,7,8,9,10,11,12,14-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxane]-17-one

C24H34O3 — CID 11360720

IUPAC(8R,9S,10R,13S,14S)-13-ethyl-5',5'-dimethylspiro[1,2,4,7,8,9,10,11,12,14-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxane]-17-one
SMILESCC[C@]12CC[C@H]3[C@@H](CC=C4CC5(CC[C@@H]43)OCC(C)(C)CO5)[C@@H]1C=CC2=O
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/h5,7-8,17-20H,4,6,9-15H2,1-3H3/t17-,18+,19+,20-,23-/m0/s1
InChIKeyREIUKIKUTZUDKS-XUSKPFNFSA-N
MW370.53 g/mol
LogP5.06
Rot. Bonds1

About (8R,9S,10R,13S,14S)-13-ethyl-5',5'-dimethylspiro[1,2,4,7,8,9,10,11,12,14-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxane]-17-one

(8R,9S,10R,13S,14S)-13-ethyl-5',5'-dimethylspiro[1,2,4,7,8,9,10,11,12,14-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxane]-17-one (PubChem CID 11360720) has the molecular formula C24H34O3 and a molecular weight of 370.53 g/mol. Its IUPAC name is (8R,9S,10R,13S,14S)-13-ethyl-5',5'-dimethylspiro[1,2,4,7,8,9,10,11,12,14-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxane]-17-one.

Molecular Properties

Compound Name(8R,9S,10R,13S,14S)-13-ethyl-5',5'-dimethylspiro[1,2,4,7,8,9,10,11,12,14-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxane]-17-one
PubChem CID11360720
Molecular FormulaC24H34O3
Molecular Weight370.53 g/mol
Exact Mass370.25
IUPAC Name(8R,9S,10R,13S,14S)-13-ethyl-5',5'-dimethylspiro[1,2,4,7,8,9,10,11,12,14-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxane]-17-one
SMILESCC[C@]12CC[C@H]3[C@@H](CC=C4CC5(CC[C@@H]43)OCC(C)(C)CO5)[C@@H]1C=CC2=O
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/h5,7-8,17-20H,4,6,9-15H2,1-3H3/t17-,18+,19+,20-,23-/m0/s1
InChIKeyREIUKIKUTZUDKS-XUSKPFNFSA-N
XLogP5.06
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 ≤ 55.06
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)-13-ethyl-5',5'-dimethylspiro[1,2,4,7,8,9,10,11,12,14-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,10R,13S,14S)-13-ethyl-5',5'-dimethylspiro[1,2,4,7,8,9,10,11,12,14-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxane]-17-one?
The IUPAC name of (8R,9S,10R,13S,14S)-13-ethyl-5',5'-dimethylspiro[1,2,4,7,8,9,10,11,12,14-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxane]-17-one (CID 11360720) is (8R,9S,10R,13S,14S)-13-ethyl-5',5'-dimethylspiro[1,2,4,7,8,9,10,11,12,14-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxane]-17-one.
What is the SMILES notation for (8R,9S,10R,13S,14S)-13-ethyl-5',5'-dimethylspiro[1,2,4,7,8,9,10,11,12,14-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxane]-17-one?
The canonical SMILES for (8R,9S,10R,13S,14S)-13-ethyl-5',5'-dimethylspiro[1,2,4,7,8,9,10,11,12,14-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxane]-17-one is CC[C@]12CC[C@H]3[C@@H](CC=C4CC5(CC[C@@H]43)OCC(C)(C)CO5)[C@@H]1C=CC2=O.
What is the InChIKey of (8R,9S,10R,13S,14S)-13-ethyl-5',5'-dimethylspiro[1,2,4,7,8,9,10,11,12,14-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxane]-17-one?
The InChIKey is REIUKIKUTZUDKS-XUSKPFNFSA-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/h5,7-8,17-20H,4,6,9-15H2,1-3H3/t17-,18+,19+,20-,23-/m0/s1.
What are the key properties of (8R,9S,10R,13S,14S)-13-ethyl-5',5'-dimethylspiro[1,2,4,7,8,9,10,11,12,14-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxane]-17-one?
(8R,9S,10R,13S,14S)-13-ethyl-5',5'-dimethylspiro[1,2,4,7,8,9,10,11,12,14-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxane]-17-one has a molecular weight of 370.53 g/mol, XLogP of 5.06, 1 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)-13-ethyl-5',5'-dimethylspiro[1,2,4,7,8,9,10,11,12,14-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxane]-17-one is sourced from PubChem (CID 11360720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).