(8R,9S,10R,13S)-10-(hydroxymethyl)-13-methyl-2,3,4,5,6,7,8,9,11,12-decahydro-1H-cyclopenta[a]phenanthrene-16,17-dione

C19H26O3 — CID 66825378

IUPAC(8R,9S,10R,13S)-10-(hydroxymethyl)-13-methyl-2,3,4,5,6,7,8,9,11,12-decahydro-1H-cyclopenta[a]phenanthrene-16,17-dione
SMILESC[C@]12CC[C@H]3[C@@H](CCC4CCCC[C@@]43CO)C1=CC(=O)C2=O
InChIInChI=1S/C19H26O3/c1-18-9-7-14-13(15(18)10-16(21)17(18)22)6-5-12-4-2-3-8-19(12,14)11-20/h10,12-14,20H,2-9,11H2,1H3/t12?,13-,14+,18+,19-/m1/s1
InChIKeySXCZSPLHULPGKD-HXQTXUCGSA-N
MW302.41 g/mol
LogP3.06
Rot. Bonds1

About (8R,9S,10R,13S)-10-(hydroxymethyl)-13-methyl-2,3,4,5,6,7,8,9,11,12-decahydro-1H-cyclopenta[a]phenanthrene-16,17-dione

(8R,9S,10R,13S)-10-(hydroxymethyl)-13-methyl-2,3,4,5,6,7,8,9,11,12-decahydro-1H-cyclopenta[a]phenanthrene-16,17-dione (PubChem CID 66825378) has the molecular formula C19H26O3 and a molecular weight of 302.41 g/mol. Its IUPAC name is (8R,9S,10R,13S)-10-(hydroxymethyl)-13-methyl-2,3,4,5,6,7,8,9,11,12-decahydro-1H-cyclopenta[a]phenanthrene-16,17-dione.

Molecular Properties

Compound Name(8R,9S,10R,13S)-10-(hydroxymethyl)-13-methyl-2,3,4,5,6,7,8,9,11,12-decahydro-1H-cyclopenta[a]phenanthrene-16,17-dione
PubChem CID66825378
Molecular FormulaC19H26O3
Molecular Weight302.41 g/mol
Exact Mass302.19
IUPAC Name(8R,9S,10R,13S)-10-(hydroxymethyl)-13-methyl-2,3,4,5,6,7,8,9,11,12-decahydro-1H-cyclopenta[a]phenanthrene-16,17-dione
SMILESC[C@]12CC[C@H]3[C@@H](CCC4CCCC[C@@]43CO)C1=CC(=O)C2=O
InChIInChI=1S/C19H26O3/c1-18-9-7-14-13(15(18)10-16(21)17(18)22)6-5-12-4-2-3-8-19(12,14)11-20/h10,12-14,20H,2-9,11H2,1H3/t12?,13-,14+,18+,19-/m1/s1
InChIKeySXCZSPLHULPGKD-HXQTXUCGSA-N
XLogP3.06
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.41
LogP ≤ 53.06
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 (8R,9S,10R,13S)-10-(hydroxymethyl)-13-methyl-2,3,4,5,6,7,8,9,11,12-decahydro-1H-cyclopenta[a]phenanthrene-16,17-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (8R,9S,10R,13S)-10-(hydroxymethyl)-13-methyl-2,3,4,5,6,7,8,9,11,12-decahydro-1H-cyclopenta[a]phenanthrene-16,17-dione?
The IUPAC name of (8R,9S,10R,13S)-10-(hydroxymethyl)-13-methyl-2,3,4,5,6,7,8,9,11,12-decahydro-1H-cyclopenta[a]phenanthrene-16,17-dione (CID 66825378) is (8R,9S,10R,13S)-10-(hydroxymethyl)-13-methyl-2,3,4,5,6,7,8,9,11,12-decahydro-1H-cyclopenta[a]phenanthrene-16,17-dione.
What is the SMILES notation for (8R,9S,10R,13S)-10-(hydroxymethyl)-13-methyl-2,3,4,5,6,7,8,9,11,12-decahydro-1H-cyclopenta[a]phenanthrene-16,17-dione?
The canonical SMILES for (8R,9S,10R,13S)-10-(hydroxymethyl)-13-methyl-2,3,4,5,6,7,8,9,11,12-decahydro-1H-cyclopenta[a]phenanthrene-16,17-dione is C[C@]12CC[C@H]3[C@@H](CCC4CCCC[C@@]43CO)C1=CC(=O)C2=O.
What is the InChIKey of (8R,9S,10R,13S)-10-(hydroxymethyl)-13-methyl-2,3,4,5,6,7,8,9,11,12-decahydro-1H-cyclopenta[a]phenanthrene-16,17-dione?
The InChIKey is SXCZSPLHULPGKD-HXQTXUCGSA-N. The full InChI is InChI=1S/C19H26O3/c1-18-9-7-14-13(15(18)10-16(21)17(18)22)6-5-12-4-2-3-8-19(12,14)11-20/h10,12-14,20H,2-9,11H2,1H3/t12?,13-,14+,18+,19-/m1/s1.
What are the key properties of (8R,9S,10R,13S)-10-(hydroxymethyl)-13-methyl-2,3,4,5,6,7,8,9,11,12-decahydro-1H-cyclopenta[a]phenanthrene-16,17-dione?
(8R,9S,10R,13S)-10-(hydroxymethyl)-13-methyl-2,3,4,5,6,7,8,9,11,12-decahydro-1H-cyclopenta[a]phenanthrene-16,17-dione has a molecular weight of 302.41 g/mol, XLogP of 3.06, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,10R,13S)-10-(hydroxymethyl)-13-methyl-2,3,4,5,6,7,8,9,11,12-decahydro-1H-cyclopenta[a]phenanthrene-16,17-dione is sourced from PubChem (CID 66825378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).