(8R,9R,10R,13S,14S)-5-hydroxy-10,13-dimethyl-6-methylidene-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione

C20H28O3 — CID 67535468

IUPAC(8R,9R,10R,13S,14S)-5-hydroxy-10,13-dimethyl-6-methylidene-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
SMILESC=C1C[C@@H]2[C@@H](CC[C@]3(C)C(=O)CC[C@@H]23)[C@@]2(C)CCC(=O)CC12O
InChIInChI=1S/C20H28O3/c1-12-10-14-15-4-5-17(22)18(15,2)8-7-16(14)19(3)9-6-13(21)11-20(12,19)23/h14-16,23H,1,4-11H2,2-3H3/t14-,15-,16+,18-,19+,20?/m0/s1
InChIKeyYGDCEPUPICFTND-NTRHTMOGSA-N
MW316.44 g/mol
LogP3.45
Rot. Bonds

About (8R,9R,10R,13S,14S)-5-hydroxy-10,13-dimethyl-6-methylidene-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione

(8R,9R,10R,13S,14S)-5-hydroxy-10,13-dimethyl-6-methylidene-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione (PubChem CID 67535468) has the molecular formula C20H28O3 and a molecular weight of 316.44 g/mol. Its IUPAC name is (8R,9R,10R,13S,14S)-5-hydroxy-10,13-dimethyl-6-methylidene-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione.

Molecular Properties

Compound Name(8R,9R,10R,13S,14S)-5-hydroxy-10,13-dimethyl-6-methylidene-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
PubChem CID67535468
Molecular FormulaC20H28O3
Molecular Weight316.44 g/mol
Exact Mass316.20
IUPAC Name(8R,9R,10R,13S,14S)-5-hydroxy-10,13-dimethyl-6-methylidene-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
SMILESC=C1C[C@@H]2[C@@H](CC[C@]3(C)C(=O)CC[C@@H]23)[C@@]2(C)CCC(=O)CC12O
InChIInChI=1S/C20H28O3/c1-12-10-14-15-4-5-17(22)18(15,2)8-7-16(14)19(3)9-6-13(21)11-20(12,19)23/h14-16,23H,1,4-11H2,2-3H3/t14-,15-,16+,18-,19+,20?/m0/s1
InChIKeyYGDCEPUPICFTND-NTRHTMOGSA-N
XLogP3.45
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(5S,8R,9S,10R,13R,14S)-3-(2-aminopropoxyimino)-5-hydroxy-10,13-dimethyl-6-methylidene-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one
CID 140562277
5,10,13-trimethyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione
CID 2748270
(8R,9S,10R,13S,14S)-10,13-dimethyl-6-methylidene-1,2,4,5,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione
CID 67536381
[(3S,5S,8R,9S,10R,13S,14S)-5-hydroxy-10,13-dimethyl-6-methylidene-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] 3-amino-2-methylpropanoate
CID 24785371
(5R,8R,9R,10R,13S,14R)-10,13-dimethyl-3,17-dioxo-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-5-carbonitrile
CID 7076295
(3Z,5R,6E,8R,9S,10R,13S,14S)-3-(2-aminoethoxyimino)-5-hydroxy-6-hydroxyimino-10,13-dimethyl-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one
CID 87725209
(5S,8S,9R,10S,13R,14R)-10,13-dimethyl-3,6-dimethylidene-1,2,4,5,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 118580249
(3S,5R,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-6-methylidene-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 11507738
3-hydroxy-10,13-dimethyl-6-methylidene-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 72988485
(Z)-2-[[(5S,8R,9S,10R,13S,14S)-5-hydroxy-10,13-dimethyl-6-methylidene-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]-(1-methylpyrrolidin-2-yl)oxyamino]but-2-enedioic acid
CID 87654820
(3E,5R,6E,8R,9S,10R,13S,14S)-5-hydroxy-6-hydroxyimino-10,13-dimethyl-3-[(3S)-pyrrolidin-3-yl]oxyimino-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one;hydrochloride
CID 87653365
(3E,5S,8R,9S,10R,13S,14S)-3-(azetidin-3-yloxyimino)-5-hydroxy-4,4,10,13-tetramethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-6,17-dione
CID 25261608

Frequently Asked Questions

What is the IUPAC name of (8R,9R,10R,13S,14S)-5-hydroxy-10,13-dimethyl-6-methylidene-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione?
The IUPAC name of (8R,9R,10R,13S,14S)-5-hydroxy-10,13-dimethyl-6-methylidene-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione (CID 67535468) is (8R,9R,10R,13S,14S)-5-hydroxy-10,13-dimethyl-6-methylidene-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione.
What is the SMILES notation for (8R,9R,10R,13S,14S)-5-hydroxy-10,13-dimethyl-6-methylidene-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione?
The canonical SMILES for (8R,9R,10R,13S,14S)-5-hydroxy-10,13-dimethyl-6-methylidene-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione is C=C1C[C@@H]2[C@@H](CC[C@]3(C)C(=O)CC[C@@H]23)[C@@]2(C)CCC(=O)CC12O.
What is the InChIKey of (8R,9R,10R,13S,14S)-5-hydroxy-10,13-dimethyl-6-methylidene-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione?
The InChIKey is YGDCEPUPICFTND-NTRHTMOGSA-N. The full InChI is InChI=1S/C20H28O3/c1-12-10-14-15-4-5-17(22)18(15,2)8-7-16(14)19(3)9-6-13(21)11-20(12,19)23/h14-16,23H,1,4-11H2,2-3H3/t14-,15-,16+,18-,19+,20?/m0/s1.
What are the key properties of (8R,9R,10R,13S,14S)-5-hydroxy-10,13-dimethyl-6-methylidene-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione?
(8R,9R,10R,13S,14S)-5-hydroxy-10,13-dimethyl-6-methylidene-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione has a molecular weight of 316.44 g/mol, XLogP of 3.45, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9R,10R,13S,14S)-5-hydroxy-10,13-dimethyl-6-methylidene-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione is sourced from PubChem (CID 67535468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).