(8S,9S,10R,13S,14S,17R)-10,13-dimethylspiro[1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,5'-oxolane]-2',3,11-trione

C22H28O4 — CID 95560774

IUPAC(8S,9S,10R,13S,14S,17R)-10,13-dimethylspiro[1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,5'-oxolane]-2',3,11-trione
SMILESC[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[C@H]1CC[C@@]21CCC(=O)O1
InChIInChI=1S/C22H28O4/c1-20-8-5-14(23)11-13(20)3-4-15-16-6-9-22(10-7-18(25)26-22)21(16,2)12-17(24)19(15)20/h11,15-16,19H,3-10,12H2,1-2H3/t15-,16-,19+,20-,21-,22+/m0/s1
InChIKeyRDDQRQGYXUOWAV-PIJLBNDASA-N
MW356.46 g/mol
LogP3.77
Rot. Bonds

About (8S,9S,10R,13S,14S,17R)-10,13-dimethylspiro[1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,5'-oxolane]-2',3,11-trione

(8S,9S,10R,13S,14S,17R)-10,13-dimethylspiro[1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,5'-oxolane]-2',3,11-trione (PubChem CID 95560774) has the molecular formula C22H28O4 and a molecular weight of 356.46 g/mol. Its IUPAC name is (8S,9S,10R,13S,14S,17R)-10,13-dimethylspiro[1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,5'-oxolane]-2',3,11-trione.

Molecular Properties

Compound Name(8S,9S,10R,13S,14S,17R)-10,13-dimethylspiro[1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,5'-oxolane]-2',3,11-trione
PubChem CID95560774
Molecular FormulaC22H28O4
Molecular Weight356.46 g/mol
Exact Mass356.20
IUPAC Name(8S,9S,10R,13S,14S,17R)-10,13-dimethylspiro[1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,5'-oxolane]-2',3,11-trione
SMILESC[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[C@H]1CC[C@@]21CCC(=O)O1
InChIInChI=1S/C22H28O4/c1-20-8-5-14(23)11-13(20)3-4-15-16-6-9-22(10-7-18(25)26-22)21(16,2)12-17(24)19(15)20/h11,15-16,19H,3-10,12H2,1-2H3/t15-,16-,19+,20-,21-,22+/m0/s1
InChIKeyRDDQRQGYXUOWAV-PIJLBNDASA-N
XLogP3.77
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.46
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'steroid_A(2)', 'substructure': 'N/A'}

Analyze (8S,9S,10R,13S,14S,17R)-10,13-dimethylspiro[1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,5'-oxolane]-2',3,11-trione with MolForge

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Related Compounds

(10R,13S,17S)-10,13-dimethylspiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione
CID 18594033
(8R,9S,10S,13R,14R,17R)-10,13-dimethylspiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione
CID 11888958
(8R,9R,10R,13S,14S,17R)-10,13-dimethylspiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione
CID 7076287
(10R,17R)-10,13-dimethylspiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione;methyl formate
CID 143813059
11-hydroxy-10,13-dimethylspiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione
CID 21133122
(8S,10R,13S,14S,17R)-10,13-dimethylspiro[1,2,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17,5'-oxolane]-2',3,11-trione
CID 91373883
(8S,9S,10R,13S,14S,17R)-17-hydroxy-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione
CID 162944268
2-[(8S,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoacetic acid
CID 70621348
(8S,9R,10R,13S,14S)-17-methoxycarbonyloxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17-carboxylic acid
CID 67120977
(10S,13S,17R)-9,10,13-trimethylspiro[1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione
CID 143291110
(17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione
CID 3011526
(8S,9S,10S,13R,14R,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione
CID 6603771

Frequently Asked Questions

What is the IUPAC name of (8S,9S,10R,13S,14S,17R)-10,13-dimethylspiro[1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,5'-oxolane]-2',3,11-trione?
The IUPAC name of (8S,9S,10R,13S,14S,17R)-10,13-dimethylspiro[1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,5'-oxolane]-2',3,11-trione (CID 95560774) is (8S,9S,10R,13S,14S,17R)-10,13-dimethylspiro[1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,5'-oxolane]-2',3,11-trione.
What is the SMILES notation for (8S,9S,10R,13S,14S,17R)-10,13-dimethylspiro[1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,5'-oxolane]-2',3,11-trione?
The canonical SMILES for (8S,9S,10R,13S,14S,17R)-10,13-dimethylspiro[1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,5'-oxolane]-2',3,11-trione is C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[C@H]1CC[C@@]21CCC(=O)O1.
What is the InChIKey of (8S,9S,10R,13S,14S,17R)-10,13-dimethylspiro[1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,5'-oxolane]-2',3,11-trione?
The InChIKey is RDDQRQGYXUOWAV-PIJLBNDASA-N. The full InChI is InChI=1S/C22H28O4/c1-20-8-5-14(23)11-13(20)3-4-15-16-6-9-22(10-7-18(25)26-22)21(16,2)12-17(24)19(15)20/h11,15-16,19H,3-10,12H2,1-2H3/t15-,16-,19+,20-,21-,22+/m0/s1.
What are the key properties of (8S,9S,10R,13S,14S,17R)-10,13-dimethylspiro[1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,5'-oxolane]-2',3,11-trione?
(8S,9S,10R,13S,14S,17R)-10,13-dimethylspiro[1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,5'-oxolane]-2',3,11-trione has a molecular weight of 356.46 g/mol, XLogP of 3.77, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9S,10R,13S,14S,17R)-10,13-dimethylspiro[1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,5'-oxolane]-2',3,11-trione is sourced from PubChem (CID 95560774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).