2-[(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-1-yl]acetic acid

C23H30O4 — CID 174929254

IUPAC2-[(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-1-yl]acetic acid
SMILESCC(=O)[C@H]1CC[C@H]2[C@@H]3C=CC4=CC(=O)CC(CC(=O)O)[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C23H30O4/c1-13(24)18-6-7-19-17-5-4-14-10-16(25)11-15(12-21(26)27)23(14,3)20(17)8-9-22(18,19)2/h4-5,10,15,17-20H,6-9,11-12H2,1-3H3,(H,26,27)/t15?,17-,18+,19-,20-,22+,23+/m0/s1
InChIKeyKUHUFSYPLXKORK-AYZDVHEOSA-N
MW370.49 g/mol
LogP4.20
Rot. Bonds3

About 2-[(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-1-yl]acetic acid

2-[(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-1-yl]acetic acid (PubChem CID 174929254) has the molecular formula C23H30O4 and a molecular weight of 370.49 g/mol. Its IUPAC name is 2-[(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-1-yl]acetic acid
PubChem CID174929254
Molecular FormulaC23H30O4
Molecular Weight370.49 g/mol
Exact Mass370.21
IUPAC Name2-[(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-1-yl]acetic acid
SMILESCC(=O)[C@H]1CC[C@H]2[C@@H]3C=CC4=CC(=O)CC(CC(=O)O)[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C23H30O4/c1-13(24)18-6-7-19-17-5-4-14-10-16(25)11-15(12-21(26)27)23(14,3)20(17)8-9-22(18,19)2/h4-5,10,15,17-20H,6-9,11-12H2,1-3H3,(H,26,27)/t15?,17-,18+,19-,20-,22+,23+/m0/s1
InChIKeyKUHUFSYPLXKORK-AYZDVHEOSA-N
XLogP4.20
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.49
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-1-yl]acetic acid with MolForge

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Related Compounds

(8S,9S,10R,13S,14R,17R)-17-acetyl-10,13-dimethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 124514851
(8S,9R,10S,13S,14R,17S)-17-acetyl-10,13-dimethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 11875278
(8S,9S,10S,13S,14S,17S)-1-(diethylcarbamoyl)-10,13-dimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carboxylic acid
CID 174308972
17-acetyl-10,13-dimethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one;prop-1-en-2-ol
CID 142850069
(1S,8R,9S,10R,13S,14S)-1-ethyl-10,13-dimethyl-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 54474127
(8S,9S,10R,11S,13S,14S,17S)-17-acetyl-11-hydroxy-10,13-dimethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 99573702
methyl (8S,9R,10R,13S,14S)-10,13-dimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carboxylate
CID 67859726
[(1S,3S,8S,9S,10R,13S,14S,17S)-17-acetyl-1-methoxycarbonyloxy-10,13-dimethyl-2,3,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] methyl carbonate
CID 139715123
(8R,9R,13S,17S)-17-acetyl-13-methyl-2,8,9,10,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 171812717
4-[[(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-1-yl]oxy]-4-oxobutanoic acid
CID 174842222
(4R)-4-[(8R,9S,10R,13R,14S,17R)-10,13-dimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 126969007
(8R,9S,10R,12R,13S,14S,17R)-17-acetyl-12-hydroxy-10,13-dimethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 163013052

Frequently Asked Questions

What is the IUPAC name of 2-[(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-1-yl]acetic acid?
The IUPAC name of 2-[(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-1-yl]acetic acid (CID 174929254) is 2-[(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-1-yl]acetic acid.
What is the SMILES notation for 2-[(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-1-yl]acetic acid?
The canonical SMILES for 2-[(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-1-yl]acetic acid is CC(=O)[C@H]1CC[C@H]2[C@@H]3C=CC4=CC(=O)CC(CC(=O)O)[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of 2-[(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-1-yl]acetic acid?
The InChIKey is KUHUFSYPLXKORK-AYZDVHEOSA-N. The full InChI is InChI=1S/C23H30O4/c1-13(24)18-6-7-19-17-5-4-14-10-16(25)11-15(12-21(26)27)23(14,3)20(17)8-9-22(18,19)2/h4-5,10,15,17-20H,6-9,11-12H2,1-3H3,(H,26,27)/t15?,17-,18+,19-,20-,22+,23+/m0/s1.
What are the key properties of 2-[(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-1-yl]acetic acid?
2-[(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-1-yl]acetic acid has a molecular weight of 370.49 g/mol, XLogP of 4.20, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-1-yl]acetic acid is sourced from PubChem (CID 174929254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).