(8R,9S,10R,13R,14R,17S)-17-acetyl-3,14,15-trihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-12-one

C21H30O5 — CID 57368374

IUPAC(8R,9S,10R,13R,14R,17S)-17-acetyl-3,14,15-trihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-12-one
SMILESCC(=O)[C@H]1CC(O)[C@@]2(O)[C@@H]3CC=C4CC(O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C
InChIInChI=1S/C21H30O5/c1-11(22)15-9-18(25)21(26)14-5-4-12-8-13(23)6-7-19(12,2)16(14)10-17(24)20(15,21)3/h4,13-16,18,23,25-26H,5-10H2,1-3H3/t13?,14-,15-,16+,18?,19+,20+,21+/m1/s1
InChIKeyBCXDCCMNJODXDN-AFLHLVEVSA-N
MW362.47 g/mol
LogP1.78
Rot. Bonds1

About (8R,9S,10R,13R,14R,17S)-17-acetyl-3,14,15-trihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-12-one

(8R,9S,10R,13R,14R,17S)-17-acetyl-3,14,15-trihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-12-one (PubChem CID 57368374) has the molecular formula C21H30O5 and a molecular weight of 362.47 g/mol. Its IUPAC name is (8R,9S,10R,13R,14R,17S)-17-acetyl-3,14,15-trihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-12-one.

Molecular Properties

Compound Name(8R,9S,10R,13R,14R,17S)-17-acetyl-3,14,15-trihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-12-one
PubChem CID57368374
Molecular FormulaC21H30O5
Molecular Weight362.47 g/mol
Exact Mass362.21
IUPAC Name(8R,9S,10R,13R,14R,17S)-17-acetyl-3,14,15-trihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-12-one
SMILESCC(=O)[C@H]1CC(O)[C@@]2(O)[C@@H]3CC=C4CC(O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C
InChIInChI=1S/C21H30O5/c1-11(22)15-9-18(25)21(26)14-5-4-12-8-13(23)6-7-19(12,2)16(14)10-17(24)20(15,21)3/h4,13-16,18,23,25-26H,5-10H2,1-3H3/t13?,14-,15-,16+,18?,19+,20+,21+/m1/s1
InChIKeyBCXDCCMNJODXDN-AFLHLVEVSA-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

Computed Properties (RDKit)

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

Analyze (8R,9S,10R,13R,14R,17S)-17-acetyl-3,14,15-trihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-12-one with MolForge

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Related Compounds

(17-acetyl-14,15-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl) acetate
CID 162903728
1-[(3S,13S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 148819576
1-[(10R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 148819580
1-[(3R,8R,9R,10S,13R,14R,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 10686918
1-[(3R,8R,9S,10R,13S,14R,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 162915821
[(3S,8R,9S,10R,12R,13S,14S,17R)-17-acetyl-3,14-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl] (E)-2-methylbut-2-enoate
CID 24882861
actinium;1-(3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone
CID 20593833
(3S,8S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 23968375
1-[(3R,8S,9R,10R,13S,14R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 7092813
[(3S,8S,9S,10R,12R,13S,14S,17S)-17-acetyl-3,14-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl] benzoate
CID 163018245
(3S,8R,9S,10R,13R,14S,17S)-10,13,14-trimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 11867964
[(3S,8R,9S,10R,11S,12S,13S,14S,17S)-17-acetyl-12-acetyloxy-3,14-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-yl] acetate
CID 10623359

Frequently Asked Questions

What is the IUPAC name of (8R,9S,10R,13R,14R,17S)-17-acetyl-3,14,15-trihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-12-one?
The IUPAC name of (8R,9S,10R,13R,14R,17S)-17-acetyl-3,14,15-trihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-12-one (CID 57368374) is (8R,9S,10R,13R,14R,17S)-17-acetyl-3,14,15-trihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-12-one.
What is the SMILES notation for (8R,9S,10R,13R,14R,17S)-17-acetyl-3,14,15-trihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-12-one?
The canonical SMILES for (8R,9S,10R,13R,14R,17S)-17-acetyl-3,14,15-trihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-12-one is CC(=O)[C@H]1CC(O)[C@@]2(O)[C@@H]3CC=C4CC(O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C.
What is the InChIKey of (8R,9S,10R,13R,14R,17S)-17-acetyl-3,14,15-trihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-12-one?
The InChIKey is BCXDCCMNJODXDN-AFLHLVEVSA-N. The full InChI is InChI=1S/C21H30O5/c1-11(22)15-9-18(25)21(26)14-5-4-12-8-13(23)6-7-19(12,2)16(14)10-17(24)20(15,21)3/h4,13-16,18,23,25-26H,5-10H2,1-3H3/t13?,14-,15-,16+,18?,19+,20+,21+/m1/s1.
What are the key properties of (8R,9S,10R,13R,14R,17S)-17-acetyl-3,14,15-trihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-12-one?
(8R,9S,10R,13R,14R,17S)-17-acetyl-3,14,15-trihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-12-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 (8R,9S,10R,13R,14R,17S)-17-acetyl-3,14,15-trihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-12-one is sourced from PubChem (CID 57368374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).