(8R,9S,10R,13S,14S,17R)-17-acetyl-3,17-dihydroxy-10,13-dimethyl-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthren-7-one

C21H26O4 — CID 70926614

IUPAC(8R,9S,10R,13S,14S,17R)-17-acetyl-3,17-dihydroxy-10,13-dimethyl-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthren-7-one
SMILESCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C(=O)C=C4C=C(O)C=C[C@]4(C)[C@H]3CC[C@@]21C
InChIInChI=1S/C21H26O4/c1-12(22)21(25)9-6-16-18-15(5-8-20(16,21)3)19(2)7-4-14(23)10-13(19)11-17(18)24/h4,7,10-11,15-16,18,23,25H,5-6,8-9H2,1-3H3/t15-,16-,18+,19-,20-,21-/m0/s1
InChIKeyCFHYRGYQECSPOC-JSQCKWNTSA-N
MW342.44 g/mol
LogP3.28
Rot. Bonds1

About (8R,9S,10R,13S,14S,17R)-17-acetyl-3,17-dihydroxy-10,13-dimethyl-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthren-7-one

(8R,9S,10R,13S,14S,17R)-17-acetyl-3,17-dihydroxy-10,13-dimethyl-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthren-7-one (PubChem CID 70926614) has the molecular formula C21H26O4 and a molecular weight of 342.44 g/mol. Its IUPAC name is (8R,9S,10R,13S,14S,17R)-17-acetyl-3,17-dihydroxy-10,13-dimethyl-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthren-7-one.

Molecular Properties

Compound Name(8R,9S,10R,13S,14S,17R)-17-acetyl-3,17-dihydroxy-10,13-dimethyl-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthren-7-one
PubChem CID70926614
Molecular FormulaC21H26O4
Molecular Weight342.44 g/mol
Exact Mass342.18
IUPAC Name(8R,9S,10R,13S,14S,17R)-17-acetyl-3,17-dihydroxy-10,13-dimethyl-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthren-7-one
SMILESCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C(=O)C=C4C=C(O)C=C[C@]4(C)[C@H]3CC[C@@]21C
InChIInChI=1S/C21H26O4/c1-12(22)21(25)9-6-16-18-15(5-8-20(16,21)3)19(2)7-4-14(23)10-13(19)11-17(18)24/h4,7,10-11,15-16,18,23,25H,5-6,8-9H2,1-3H3/t15-,16-,18+,19-,20-,21-/m0/s1
InChIKeyCFHYRGYQECSPOC-JSQCKWNTSA-N
XLogP3.28
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (8R,9S,10R,13S,14S,17R)-17-acetyl-3,17-dihydroxy-10,13-dimethyl-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthren-7-one with MolForge

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Related Compounds

(8R,9S,10R,13S,14S,17R)-17-acetyl-17-hydroxy-10,13-dimethyl-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthrene-3,6,7-trione
CID 70926703
(8R,9S,10R,13S,14S,17R)-17-acetyl-17-hydroxy-6,10,13-trimethyl-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthren-3-one
CID 70018719
(6S,8R,9S,10R,13S,14S,17R)-17-acetyl-6,17-dihydroxy-10,13-dimethyl-4,5,6,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,7-dione
CID 70926349
(6S,10R,13S,17R)-17-acetyl-6-chloro-17-hydroxy-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 10248120
(8R,9S,10R,13S,14S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthren-3-one
CID 22815956
(7S,8R,9S,10R,13S,14S,17R)-17-acetyl-7,17-dihydroxy-10,13-dimethyl-4,5,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,6-dione
CID 70926281
17-acetyl-9-fluoro-17-hydroxy-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 142866416
(5R,8R,9S,10S,13S,14S,17R)-17-acetyl-17-hydroxy-10,13-dimethyl-1,2,4,5,6,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,7-dione
CID 70925961
(8R,9S,10R,13S,14S,17R)-17-acetyl-4-amino-17-hydroxy-10,13-dimethyl-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one
CID 67753110
(8S,9R,10R,11S,13S,14R,17S)-17-acetyl-11,17-dihydroxy-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 125462937
(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
(1S,2R,3S,5R,11S,12S,15R,16S,18S)-15-acetyl-18-fluoro-15-hydroxy-2,16-dimethylpentacyclo[9.7.0.02,8.03,5.012,16]octadeca-7,9-dien-6-one
CID 70626625

Frequently Asked Questions

What is the IUPAC name of (8R,9S,10R,13S,14S,17R)-17-acetyl-3,17-dihydroxy-10,13-dimethyl-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthren-7-one?
The IUPAC name of (8R,9S,10R,13S,14S,17R)-17-acetyl-3,17-dihydroxy-10,13-dimethyl-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthren-7-one (CID 70926614) is (8R,9S,10R,13S,14S,17R)-17-acetyl-3,17-dihydroxy-10,13-dimethyl-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthren-7-one.
What is the SMILES notation for (8R,9S,10R,13S,14S,17R)-17-acetyl-3,17-dihydroxy-10,13-dimethyl-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthren-7-one?
The canonical SMILES for (8R,9S,10R,13S,14S,17R)-17-acetyl-3,17-dihydroxy-10,13-dimethyl-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthren-7-one is CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C(=O)C=C4C=C(O)C=C[C@]4(C)[C@H]3CC[C@@]21C.
What is the InChIKey of (8R,9S,10R,13S,14S,17R)-17-acetyl-3,17-dihydroxy-10,13-dimethyl-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthren-7-one?
The InChIKey is CFHYRGYQECSPOC-JSQCKWNTSA-N. The full InChI is InChI=1S/C21H26O4/c1-12(22)21(25)9-6-16-18-15(5-8-20(16,21)3)19(2)7-4-14(23)10-13(19)11-17(18)24/h4,7,10-11,15-16,18,23,25H,5-6,8-9H2,1-3H3/t15-,16-,18+,19-,20-,21-/m0/s1.
What are the key properties of (8R,9S,10R,13S,14S,17R)-17-acetyl-3,17-dihydroxy-10,13-dimethyl-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthren-7-one?
(8R,9S,10R,13S,14S,17R)-17-acetyl-3,17-dihydroxy-10,13-dimethyl-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthren-7-one has a molecular weight of 342.44 g/mol, XLogP of 3.28, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,10R,13S,14S,17R)-17-acetyl-3,17-dihydroxy-10,13-dimethyl-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthren-7-one is sourced from PubChem (CID 70926614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).