(8R,9S,10S,13S,14S,17R)-17-acetyl-17-hydroxy-1-(hydroxymethyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one

C22H32O4 — CID 91291163

IUPAC(8R,9S,10S,13S,14S,17R)-17-acetyl-17-hydroxy-1-(hydroxymethyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
SMILESCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC(CO)[C@]4(C)[C@H]3CC[C@@]21C
InChIInChI=1S/C22H32O4/c1-13(24)22(26)9-7-18-17-5-4-14-10-16(25)11-15(12-23)21(14,3)19(17)6-8-20(18,22)2/h10,15,17-19,23,26H,4-9,11-12H2,1-3H3/t15?,17-,18-,19-,20-,21+,22-/m0/s1
InChIKeyJQTQWHQOUDILJA-XAOCJJGHSA-N
MW360.49 g/mol
LogP3.06
Rot. Bonds2

About (8R,9S,10S,13S,14S,17R)-17-acetyl-17-hydroxy-1-(hydroxymethyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one

(8R,9S,10S,13S,14S,17R)-17-acetyl-17-hydroxy-1-(hydroxymethyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one (PubChem CID 91291163) has the molecular formula C22H32O4 and a molecular weight of 360.49 g/mol. Its IUPAC name is (8R,9S,10S,13S,14S,17R)-17-acetyl-17-hydroxy-1-(hydroxymethyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(8R,9S,10S,13S,14S,17R)-17-acetyl-17-hydroxy-1-(hydroxymethyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
PubChem CID91291163
Molecular FormulaC22H32O4
Molecular Weight360.49 g/mol
Exact Mass360.23
IUPAC Name(8R,9S,10S,13S,14S,17R)-17-acetyl-17-hydroxy-1-(hydroxymethyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
SMILESCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC(CO)[C@]4(C)[C@H]3CC[C@@]21C
InChIInChI=1S/C22H32O4/c1-13(24)22(26)9-7-18-17-5-4-14-10-16(25)11-15(12-23)21(14,3)19(17)6-8-20(18,22)2/h10,15,17-19,23,26H,4-9,11-12H2,1-3H3/t15?,17-,18-,19-,20-,21+,22-/m0/s1
InChIKeyJQTQWHQOUDILJA-XAOCJJGHSA-N
XLogP3.06
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.49
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (8R,9S,10S,13S,14S,17R)-17-acetyl-17-hydroxy-1-(hydroxymethyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one with MolForge

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Related Compounds

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
(8R,10R,13S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 53477676
(8R,9S,10R,13S,14R,17R)-17-acetyl-17-hydroxy-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 124903834
(8S,9R,10S,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-9-[(8R,9S,10S,13S,14S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-1-yl]-10,13-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 90694328
(8S,9S,10R,11S,13S,14S,17R)-17-acetyl-11,17-dihydroxy-1-[(8S,9S,10S,13S,14S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-9-yl]-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 91169656
(10R,13S,17R)-17-acetyl-11,17-dihydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 42620534
(8R,9R,10R,11R,13R,14R,17S)-17-acetyl-11,17-dihydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 124918404
10-(chloromethyl)-17-hydroxy-17-(2-hydroxyacetyl)-13-methyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 632389
(8R,9S,10R,13S,14S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2-ditritio-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 131884446
[(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
methyl 17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate
CID 530049
[(8R,9S,10R,13S,14S,17R)-17-acetyl-1,10,13-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] 2,2-dimethylpropanoate
CID 70495207

Frequently Asked Questions

What is the IUPAC name of (8R,9S,10S,13S,14S,17R)-17-acetyl-17-hydroxy-1-(hydroxymethyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one?
The IUPAC name of (8R,9S,10S,13S,14S,17R)-17-acetyl-17-hydroxy-1-(hydroxymethyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one (CID 91291163) is (8R,9S,10S,13S,14S,17R)-17-acetyl-17-hydroxy-1-(hydroxymethyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (8R,9S,10S,13S,14S,17R)-17-acetyl-17-hydroxy-1-(hydroxymethyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one?
The canonical SMILES for (8R,9S,10S,13S,14S,17R)-17-acetyl-17-hydroxy-1-(hydroxymethyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one is CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC(CO)[C@]4(C)[C@H]3CC[C@@]21C.
What is the InChIKey of (8R,9S,10S,13S,14S,17R)-17-acetyl-17-hydroxy-1-(hydroxymethyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one?
The InChIKey is JQTQWHQOUDILJA-XAOCJJGHSA-N. The full InChI is InChI=1S/C22H32O4/c1-13(24)22(26)9-7-18-17-5-4-14-10-16(25)11-15(12-23)21(14,3)19(17)6-8-20(18,22)2/h10,15,17-19,23,26H,4-9,11-12H2,1-3H3/t15?,17-,18-,19-,20-,21+,22-/m0/s1.
What are the key properties of (8R,9S,10S,13S,14S,17R)-17-acetyl-17-hydroxy-1-(hydroxymethyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one?
(8R,9S,10S,13S,14S,17R)-17-acetyl-17-hydroxy-1-(hydroxymethyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one has a molecular weight of 360.49 g/mol, XLogP of 3.06, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,10S,13S,14S,17R)-17-acetyl-17-hydroxy-1-(hydroxymethyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 91291163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).