(8S,13R,14S)-13-(hydroxymethyl)-17-prop-1-ynyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one

C21H26O2 — CID 141079815

IUPAC(8S,13R,14S)-13-(hydroxymethyl)-17-prop-1-ynyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
SMILESCC#CC1CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3CC[C@]12CO
InChIInChI=1S/C21H26O2/c1-2-3-15-5-9-20-19-7-4-14-12-16(23)6-8-17(14)18(19)10-11-21(15,20)13-22/h12,15,19-20,22H,4-11,13H2,1H3/t15?,19-,20+,21+/m1/s1
InChIKeyLDFOACQPUXMYKP-GDSUCZIISA-N
MW310.44 g/mol
LogP3.80
Rot. Bonds1

About (8S,13R,14S)-13-(hydroxymethyl)-17-prop-1-ynyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one

(8S,13R,14S)-13-(hydroxymethyl)-17-prop-1-ynyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one (PubChem CID 141079815) has the molecular formula C21H26O2 and a molecular weight of 310.44 g/mol. Its IUPAC name is (8S,13R,14S)-13-(hydroxymethyl)-17-prop-1-ynyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(8S,13R,14S)-13-(hydroxymethyl)-17-prop-1-ynyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
PubChem CID141079815
Molecular FormulaC21H26O2
Molecular Weight310.44 g/mol
Exact Mass310.19
IUPAC Name(8S,13R,14S)-13-(hydroxymethyl)-17-prop-1-ynyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
SMILESCC#CC1CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3CC[C@]12CO
InChIInChI=1S/C21H26O2/c1-2-3-15-5-9-20-19-7-4-14-12-16(23)6-8-17(14)18(19)10-11-21(15,20)13-22/h12,15,19-20,22H,4-11,13H2,1H3/t15?,19-,20+,21+/m1/s1
InChIKeyLDFOACQPUXMYKP-GDSUCZIISA-N
XLogP3.80
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.44
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (8S,13R,14S)-13-(hydroxymethyl)-17-prop-1-ynyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one with MolForge

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Related Compounds

(8S,13S,14S,17R)-13-methyl-17-prop-1-ynyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 54410469
3-[(8S,13R,14S)-17-hydroxy-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-13-yl]propanenitrile
CID 154146948
(8S,13R,14S)-13-(hydroxymethyl)-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 70261450
(8R,13S,14R,17R)-17-hydroxy-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 7076490
(8S,13S,14S,17S)-17-hydroxy-13,17-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 57495136
(8S,13R,14S)-17-(1,3-dihydroxypropyl)-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 175934309
(17R)-17-ethenyl-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 54277728
(8S,13S,14S,17S)-13-methyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-17-carbaldehyde
CID 164522384
(13S)-17-ethenylidene-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 59958323
(8S,13R,14S)-13-(methoxymethyl)-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 154061007
(8S,14S,17S)-17-methoxy-13-propan-2-yl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 166649080
(5'S)-2'-(hydroxymethyl)-5',13-dimethylspiro[1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,1'-cyclopentane]-3-one
CID 163932142

Frequently Asked Questions

What is the IUPAC name of (8S,13R,14S)-13-(hydroxymethyl)-17-prop-1-ynyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one?
The IUPAC name of (8S,13R,14S)-13-(hydroxymethyl)-17-prop-1-ynyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one (CID 141079815) is (8S,13R,14S)-13-(hydroxymethyl)-17-prop-1-ynyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (8S,13R,14S)-13-(hydroxymethyl)-17-prop-1-ynyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one?
The canonical SMILES for (8S,13R,14S)-13-(hydroxymethyl)-17-prop-1-ynyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one is CC#CC1CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3CC[C@]12CO.
What is the InChIKey of (8S,13R,14S)-13-(hydroxymethyl)-17-prop-1-ynyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one?
The InChIKey is LDFOACQPUXMYKP-GDSUCZIISA-N. The full InChI is InChI=1S/C21H26O2/c1-2-3-15-5-9-20-19-7-4-14-12-16(23)6-8-17(14)18(19)10-11-21(15,20)13-22/h12,15,19-20,22H,4-11,13H2,1H3/t15?,19-,20+,21+/m1/s1.
What are the key properties of (8S,13R,14S)-13-(hydroxymethyl)-17-prop-1-ynyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one?
(8S,13R,14S)-13-(hydroxymethyl)-17-prop-1-ynyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one has a molecular weight of 310.44 g/mol, XLogP of 3.80, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,13R,14S)-13-(hydroxymethyl)-17-prop-1-ynyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 141079815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).