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

C20H28O3 — CID 70407852

IUPAC(1R,8R,9S,10R,13S,14S,16S)-1-hydroxy-10,13,16-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
SMILESC[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C[C@@H](O)[C@]4(C)[C@H]3CC[C@]2(C)C1=O
InChIInChI=1S/C20H28O3/c1-11-8-16-14-5-4-12-9-13(21)10-17(22)20(12,3)15(14)6-7-19(16,2)18(11)23/h9,11,14-17,22H,4-8,10H2,1-3H3/t11-,14+,15-,16-,17+,19-,20-/m0/s1
InChIKeyRGOMLUSOWILVAH-TZLAGMGGSA-N
MW316.44 g/mol
LogP3.30
Rot. Bonds

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

(1R,8R,9S,10R,13S,14S,16S)-1-hydroxy-10,13,16-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione (PubChem CID 70407852) has the molecular formula C20H28O3 and a molecular weight of 316.44 g/mol. Its IUPAC name is (1R,8R,9S,10R,13S,14S,16S)-1-hydroxy-10,13,16-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione.

Molecular Properties

Compound Name(1R,8R,9S,10R,13S,14S,16S)-1-hydroxy-10,13,16-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
PubChem CID70407852
Molecular FormulaC20H28O3
Molecular Weight316.44 g/mol
Exact Mass316.20
IUPAC Name(1R,8R,9S,10R,13S,14S,16S)-1-hydroxy-10,13,16-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
SMILESC[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C[C@@H](O)[C@]4(C)[C@H]3CC[C@]2(C)C1=O
InChIInChI=1S/C20H28O3/c1-11-8-16-14-5-4-12-9-13(21)10-17(22)20(12,3)15(14)6-7-19(16,2)18(11)23/h9,11,14-17,22H,4-8,10H2,1-3H3/t11-,14+,15-,16-,17+,19-,20-/m0/s1
InChIKeyRGOMLUSOWILVAH-TZLAGMGGSA-N
XLogP3.30
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 ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1R,8R,9S,10R,13S,14S,16S)-1-hydroxy-10,13,16-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione with MolForge

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Related Compounds

(1R,8S,10R,13S,17S)-1,17-dihydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 70987820
(8S,9S,10R,13S,14S,17R)-1-hydroxy-10,13-dimethyl-17-prop-1-en-2-yl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 68720780
2-[(8S,9S,10R,13S,14S,17S)-17-acetyl-1-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]acetic acid
CID 91251152
(1R,8R,9R,10R,13S,14R,17Z)-1,10,13-trimethyl-17-[(Z)-[(1S,8S,9R,10R,13S,14R)-1,10,13-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-ylidene]hydrazinylidene]-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 125113324
(1R,8S,9S,10R,13S,14S,17S)-1-hydroxy-17-(2-hydroxyacetyl)-10-methyl-13-propa-1,2-dienyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 88742947
[(8R,9S,10R,13S,14S,17R)-17-acetyl-1-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] 2-methylsulfanylacetate
CID 67548910
(8R,9R,10S,13S,14S)-16-hydroxy-10-(hydroxymethyl)-13-methyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 91341783
(8R,9R,10R,13S,14S)-16-bromo-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 68524629
(8S,9R,10S,13S,14S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-1-carboxylic acid
CID 57023741
(8S,9S,10R,13S,14S,17S)-1,10,13-trimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carbonitrile
CID 91071154
(8R,9S,10R,13S,14R,16R,17R)-16,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile
CID 163070777
(8R,9S,10R,13S,14S)-1-hydroxy-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,6,17-trione;hydrate
CID 174354224

Frequently Asked Questions

What is the IUPAC name of (1R,8R,9S,10R,13S,14S,16S)-1-hydroxy-10,13,16-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione?
The IUPAC name of (1R,8R,9S,10R,13S,14S,16S)-1-hydroxy-10,13,16-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione (CID 70407852) is (1R,8R,9S,10R,13S,14S,16S)-1-hydroxy-10,13,16-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione.
What is the SMILES notation for (1R,8R,9S,10R,13S,14S,16S)-1-hydroxy-10,13,16-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione?
The canonical SMILES for (1R,8R,9S,10R,13S,14S,16S)-1-hydroxy-10,13,16-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione is C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C[C@@H](O)[C@]4(C)[C@H]3CC[C@]2(C)C1=O.
What is the InChIKey of (1R,8R,9S,10R,13S,14S,16S)-1-hydroxy-10,13,16-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione?
The InChIKey is RGOMLUSOWILVAH-TZLAGMGGSA-N. The full InChI is InChI=1S/C20H28O3/c1-11-8-16-14-5-4-12-9-13(21)10-17(22)20(12,3)15(14)6-7-19(16,2)18(11)23/h9,11,14-17,22H,4-8,10H2,1-3H3/t11-,14+,15-,16-,17+,19-,20-/m0/s1.
What are the key properties of (1R,8R,9S,10R,13S,14S,16S)-1-hydroxy-10,13,16-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione?
(1R,8R,9S,10R,13S,14S,16S)-1-hydroxy-10,13,16-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione has a molecular weight of 316.44 g/mol, XLogP of 3.30, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,8R,9S,10R,13S,14S,16S)-1-hydroxy-10,13,16-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione is sourced from PubChem (CID 70407852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).