(8S,9R,10S,13S)-9-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,11,12-decahydrocyclopenta[a]phenanthrene-16,17-dione

C19H26O3 — CID 68670257

IUPAC(8S,9R,10S,13S)-9-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,11,12-decahydrocyclopenta[a]phenanthrene-16,17-dione
SMILESC[C@]12CC[C@@]3(O)[C@@H](CCC4CCCC[C@@]43C)C1=CC(=O)C2=O
InChIInChI=1S/C19H26O3/c1-17-9-10-19(22)13(14(17)11-15(20)16(17)21)7-6-12-5-3-4-8-18(12,19)2/h11-13,22H,3-10H2,1-2H3/t12?,13-,17-,18-,19+/m0/s1
InChIKeyUVPRSJJTQQOZFG-ZFWFHHEASA-N
MW302.41 g/mol
LogP3.20
Rot. Bonds

About (8S,9R,10S,13S)-9-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,11,12-decahydrocyclopenta[a]phenanthrene-16,17-dione

(8S,9R,10S,13S)-9-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,11,12-decahydrocyclopenta[a]phenanthrene-16,17-dione (PubChem CID 68670257) has the molecular formula C19H26O3 and a molecular weight of 302.41 g/mol. Its IUPAC name is (8S,9R,10S,13S)-9-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,11,12-decahydrocyclopenta[a]phenanthrene-16,17-dione.

Molecular Properties

Compound Name(8S,9R,10S,13S)-9-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,11,12-decahydrocyclopenta[a]phenanthrene-16,17-dione
PubChem CID68670257
Molecular FormulaC19H26O3
Molecular Weight302.41 g/mol
Exact Mass302.19
IUPAC Name(8S,9R,10S,13S)-9-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,11,12-decahydrocyclopenta[a]phenanthrene-16,17-dione
SMILESC[C@]12CC[C@@]3(O)[C@@H](CCC4CCCC[C@@]43C)C1=CC(=O)C2=O
InChIInChI=1S/C19H26O3/c1-17-9-10-19(22)13(14(17)11-15(20)16(17)21)7-6-12-5-3-4-8-18(12,19)2/h11-13,22H,3-10H2,1-2H3/t12?,13-,17-,18-,19+/m0/s1
InChIKeyUVPRSJJTQQOZFG-ZFWFHHEASA-N
XLogP3.20
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.41
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze (8S,9R,10S,13S)-9-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,11,12-decahydrocyclopenta[a]phenanthrene-16,17-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8S,9R,10S,13S)-9-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,11,12-decahydrocyclopenta[a]phenanthrene-16,17-dione?
The IUPAC name of (8S,9R,10S,13S)-9-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,11,12-decahydrocyclopenta[a]phenanthrene-16,17-dione (CID 68670257) is (8S,9R,10S,13S)-9-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,11,12-decahydrocyclopenta[a]phenanthrene-16,17-dione.
What is the SMILES notation for (8S,9R,10S,13S)-9-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,11,12-decahydrocyclopenta[a]phenanthrene-16,17-dione?
The canonical SMILES for (8S,9R,10S,13S)-9-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,11,12-decahydrocyclopenta[a]phenanthrene-16,17-dione is C[C@]12CC[C@@]3(O)[C@@H](CCC4CCCC[C@@]43C)C1=CC(=O)C2=O.
What is the InChIKey of (8S,9R,10S,13S)-9-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,11,12-decahydrocyclopenta[a]phenanthrene-16,17-dione?
The InChIKey is UVPRSJJTQQOZFG-ZFWFHHEASA-N. The full InChI is InChI=1S/C19H26O3/c1-17-9-10-19(22)13(14(17)11-15(20)16(17)21)7-6-12-5-3-4-8-18(12,19)2/h11-13,22H,3-10H2,1-2H3/t12?,13-,17-,18-,19+/m0/s1.
What are the key properties of (8S,9R,10S,13S)-9-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,11,12-decahydrocyclopenta[a]phenanthrene-16,17-dione?
(8S,9R,10S,13S)-9-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,11,12-decahydrocyclopenta[a]phenanthrene-16,17-dione has a molecular weight of 302.41 g/mol, XLogP of 3.20, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9R,10S,13S)-9-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,11,12-decahydrocyclopenta[a]phenanthrene-16,17-dione is sourced from PubChem (CID 68670257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).