(8R,9S,10R,13S,14S,17R)-10,13-dimethylspiro[1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-ol

C21H32O3 — CID 99565038

IUPAC(8R,9S,10R,13S,14S,17R)-10,13-dimethylspiro[1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-ol
SMILESC[C@]12CC[C@H]3[C@@H](CCC4=CC5(CC[C@@]43C)OCCO5)[C@@H]1CC[C@H]2O
InChIInChI=1S/C21H32O3/c1-19-9-10-21(23-11-12-24-21)13-14(19)3-4-15-16-5-6-18(22)20(16,2)8-7-17(15)19/h13,15-18,22H,3-12H2,1-2H3/t15-,16-,17-,18+,19-,20-/m0/s1
InChIKeyFUOKARGLKLNTHY-OROIIQQLSA-N
MW332.48 g/mol
LogP4.05
Rot. Bonds

About (8R,9S,10R,13S,14S,17R)-10,13-dimethylspiro[1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-ol

(8R,9S,10R,13S,14S,17R)-10,13-dimethylspiro[1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-ol (PubChem CID 99565038) has the molecular formula C21H32O3 and a molecular weight of 332.48 g/mol. Its IUPAC name is (8R,9S,10R,13S,14S,17R)-10,13-dimethylspiro[1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-ol.

Molecular Properties

Compound Name(8R,9S,10R,13S,14S,17R)-10,13-dimethylspiro[1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-ol
PubChem CID99565038
Molecular FormulaC21H32O3
Molecular Weight332.48 g/mol
Exact Mass332.24
IUPAC Name(8R,9S,10R,13S,14S,17R)-10,13-dimethylspiro[1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-ol
SMILESC[C@]12CC[C@H]3[C@@H](CCC4=CC5(CC[C@@]43C)OCCO5)[C@@H]1CC[C@H]2O
InChIInChI=1S/C21H32O3/c1-19-9-10-21(23-11-12-24-21)13-14(19)3-4-15-16-5-6-18(22)20(16,2)8-7-17(15)19/h13,15-18,22H,3-12H2,1-2H3/t15-,16-,17-,18+,19-,20-/m0/s1
InChIKeyFUOKARGLKLNTHY-OROIIQQLSA-N
XLogP4.05
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.48
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (8R,9S,10R,13S,14S,17R)-10,13-dimethylspiro[1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-ol with MolForge

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Related Compounds

(8S,9R,10R,13S,14R,17R)-10,13-dimethylspiro[1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-ol
CID 124837104
17-hydroxy-3,10,13-trimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3-carbaldehyde
CID 142893287
(8S,9R,10R,13S,14R,17R)-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol
CID 124911550
(8R,9R,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 7985137
(8R,9S,10S,13S,14R,17S)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 162931702
(8S,9R,10R,13R,14R,17R)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 638016
(8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 6013
(8R,9S,10S,13R,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 40785050
(9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 135012819
(17S)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 6432567
(8R,9S,10R,13S,14S)-10,13-dimethylspiro[1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-carbonitrile
CID 141405550
(10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one;methane
CID 143378704

Frequently Asked Questions

What is the IUPAC name of (8R,9S,10R,13S,14S,17R)-10,13-dimethylspiro[1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-ol?
The IUPAC name of (8R,9S,10R,13S,14S,17R)-10,13-dimethylspiro[1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-ol (CID 99565038) is (8R,9S,10R,13S,14S,17R)-10,13-dimethylspiro[1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-ol.
What is the SMILES notation for (8R,9S,10R,13S,14S,17R)-10,13-dimethylspiro[1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-ol?
The canonical SMILES for (8R,9S,10R,13S,14S,17R)-10,13-dimethylspiro[1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-ol is C[C@]12CC[C@H]3[C@@H](CCC4=CC5(CC[C@@]43C)OCCO5)[C@@H]1CC[C@H]2O.
What is the InChIKey of (8R,9S,10R,13S,14S,17R)-10,13-dimethylspiro[1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-ol?
The InChIKey is FUOKARGLKLNTHY-OROIIQQLSA-N. The full InChI is InChI=1S/C21H32O3/c1-19-9-10-21(23-11-12-24-21)13-14(19)3-4-15-16-5-6-18(22)20(16,2)8-7-17(15)19/h13,15-18,22H,3-12H2,1-2H3/t15-,16-,17-,18+,19-,20-/m0/s1.
What are the key properties of (8R,9S,10R,13S,14S,17R)-10,13-dimethylspiro[1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-ol?
(8R,9S,10R,13S,14S,17R)-10,13-dimethylspiro[1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-ol has a molecular weight of 332.48 g/mol, XLogP of 4.05, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,10R,13S,14S,17R)-10,13-dimethylspiro[1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-ol is sourced from PubChem (CID 99565038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).