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

C21H30O5 — CID 70926422

IUPAC(6S,7S,8R,9S,10R,13S,14S,17R)-17-acetyl-6,7,17-trihydroxy-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]3[C@H](O)[C@@H](O)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C
InChIInChI=1S/C21H30O5/c1-11(22)21(26)9-6-14-16-13(5-8-20(14,21)3)19(2)7-4-12(23)10-15(19)17(24)18(16)25/h10,13-14,16-18,24-26H,4-9H2,1-3H3/t13-,14-,16+,17-,18-,19+,20-,21-/m0/s1
InChIKeyAUSVOTCJRVNWIO-XQCJBGSKSA-N
MW362.47 g/mol
LogP1.78
Rot. Bonds1

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

(6S,7S,8R,9S,10R,13S,14S,17R)-17-acetyl-6,7,17-trihydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one (PubChem CID 70926422) has the molecular formula C21H30O5 and a molecular weight of 362.47 g/mol. Its IUPAC name is (6S,7S,8R,9S,10R,13S,14S,17R)-17-acetyl-6,7,17-trihydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(6S,7S,8R,9S,10R,13S,14S,17R)-17-acetyl-6,7,17-trihydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
PubChem CID70926422
Molecular FormulaC21H30O5
Molecular Weight362.47 g/mol
Exact Mass362.21
IUPAC Name(6S,7S,8R,9S,10R,13S,14S,17R)-17-acetyl-6,7,17-trihydroxy-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]3[C@H](O)[C@@H](O)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C
InChIInChI=1S/C21H30O5/c1-11(22)21(26)9-6-14-16-13(5-8-20(14,21)3)19(2)7-4-12(23)10-15(19)17(24)18(16)25/h10,13-14,16-18,24-26H,4-9H2,1-3H3/t13-,14-,16+,17-,18-,19+,20-,21-/m0/s1
InChIKeyAUSVOTCJRVNWIO-XQCJBGSKSA-N
XLogP1.78
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.47
LogP ≤ 51.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (6S,7S,8R,9S,10R,13S,14S,17R)-17-acetyl-6,7,17-trihydroxy-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

(17R)-17-acetyl-17-hydroxy-6,10,13-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 174173958
acetic acid;(6S,8R,9S,10R,13S,14S,17R)-17-acetyl-17-hydroxy-6,10,13-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 174483715
2-[(7R,8R,9S,10R,13S,14S,17R)-17-acetyl-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-7-yl]acetic acid
CID 67999227
(8R,9S,10R,13S,14R,17R)-17-acetyl-17-hydroxy-10,13-dimethyl-6-methylidene-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 11872534
(8S,9R,10S,13S,14S,17R)-17-acetyl-17-hydroxy-10,13-dimethyl-6-methylidene-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 11871384
(6S,10R,13S,17R)-17-acetyl-11,17-dihydroxy-6,10,13-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 157422152
(7S,8R,9S,10R,13S,14S,15R,17R)-17-acetyl-7,15,17-trihydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 14302945
(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
(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
[(2S,10R,14S,15R)-15-acetyl-10,14-dimethyl-7-oxo-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-en-15-yl] acetate
CID 58711065
17-acetyl-15,17-dihydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 53462152

Frequently Asked Questions

What is the IUPAC name of (6S,7S,8R,9S,10R,13S,14S,17R)-17-acetyl-6,7,17-trihydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one?
The IUPAC name of (6S,7S,8R,9S,10R,13S,14S,17R)-17-acetyl-6,7,17-trihydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one (CID 70926422) is (6S,7S,8R,9S,10R,13S,14S,17R)-17-acetyl-6,7,17-trihydroxy-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 (6S,7S,8R,9S,10R,13S,14S,17R)-17-acetyl-6,7,17-trihydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one?
The canonical SMILES for (6S,7S,8R,9S,10R,13S,14S,17R)-17-acetyl-6,7,17-trihydroxy-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]3[C@H](O)[C@@H](O)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C.
What is the InChIKey of (6S,7S,8R,9S,10R,13S,14S,17R)-17-acetyl-6,7,17-trihydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one?
The InChIKey is AUSVOTCJRVNWIO-XQCJBGSKSA-N. The full InChI is InChI=1S/C21H30O5/c1-11(22)21(26)9-6-14-16-13(5-8-20(14,21)3)19(2)7-4-12(23)10-15(19)17(24)18(16)25/h10,13-14,16-18,24-26H,4-9H2,1-3H3/t13-,14-,16+,17-,18-,19+,20-,21-/m0/s1.
What are the key properties of (6S,7S,8R,9S,10R,13S,14S,17R)-17-acetyl-6,7,17-trihydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one?
(6S,7S,8R,9S,10R,13S,14S,17R)-17-acetyl-6,7,17-trihydroxy-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 362.47 g/mol, XLogP of 1.78, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,7S,8R,9S,10R,13S,14S,17R)-17-acetyl-6,7,17-trihydroxy-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 70926422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).