2-[(5S,8R,9S,10S,13S,14S,17R)-17-acetyl-2,10,13-trimethyl-3-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]acetic acid

C24H36O4 — CID 22819510

IUPAC2-[(5S,8R,9S,10S,13S,14S,17R)-17-acetyl-2,10,13-trimethyl-3-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]acetic acid
SMILESCC(=O)[C@@]1(CC(=O)O)CC[C@H]2[C@@H]3CC[C@H]4CC(=O)C(C)C[C@]4(C)[C@H]3CC[C@@]21C
InChIInChI=1S/C24H36O4/c1-14-12-22(3)16(11-20(14)26)5-6-17-18(22)7-9-23(4)19(17)8-10-24(23,15(2)25)13-21(27)28/h14,16-19H,5-13H2,1-4H3,(H,27,28)/t14?,16-,17+,18-,19-,22-,23-,24-/m0/s1
InChIKeyGRWPIBQIBAYALK-YLAKJYETSA-N
MW388.55 g/mol
LogP4.89
Rot. Bonds3

About 2-[(5S,8R,9S,10S,13S,14S,17R)-17-acetyl-2,10,13-trimethyl-3-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]acetic acid

2-[(5S,8R,9S,10S,13S,14S,17R)-17-acetyl-2,10,13-trimethyl-3-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]acetic acid (PubChem CID 22819510) has the molecular formula C24H36O4 and a molecular weight of 388.55 g/mol. Its IUPAC name is 2-[(5S,8R,9S,10S,13S,14S,17R)-17-acetyl-2,10,13-trimethyl-3-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]acetic acid.

Molecular Properties

Compound Name2-[(5S,8R,9S,10S,13S,14S,17R)-17-acetyl-2,10,13-trimethyl-3-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]acetic acid
PubChem CID22819510
Molecular FormulaC24H36O4
Molecular Weight388.55 g/mol
Exact Mass388.26
IUPAC Name2-[(5S,8R,9S,10S,13S,14S,17R)-17-acetyl-2,10,13-trimethyl-3-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]acetic acid
SMILESCC(=O)[C@@]1(CC(=O)O)CC[C@H]2[C@@H]3CC[C@H]4CC(=O)C(C)C[C@]4(C)[C@H]3CC[C@@]21C
InChIInChI=1S/C24H36O4/c1-14-12-22(3)16(11-20(14)26)5-6-17-18(22)7-9-23(4)19(17)8-10-24(23,15(2)25)13-21(27)28/h14,16-19H,5-13H2,1-4H3,(H,27,28)/t14?,16-,17+,18-,19-,22-,23-,24-/m0/s1
InChIKeyGRWPIBQIBAYALK-YLAKJYETSA-N
XLogP4.89
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.55
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[(5S,8R,9S,10S,13S,14S,17R)-17-acetyl-2,10,13-trimethyl-3-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]acetic acid with MolForge

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Related Compounds

(2R,5R,8S,9S,10S,13S,14R,17S)-17-hydroxy-17-(methoxymethyl)-2,10,13-trimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 11876482
(2R,5S,8S,9S,10S,13S,14R,17S)-17-hydroxy-17-(methoxymethyl)-2,10,13-trimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 11876481
(2R,5R,8S,9R,10S,13S,14S,17S)-17-hydroxy-17-(methoxymethyl)-2,10,13-trimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 7093871
17-(2-chloroethynyl)-17-hydroxy-2,10,13-trimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 5105189
(2R,5S,8R,9R,10S,13S,14S,17R)-17-hydroxy-2,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 124903839
[(2S,5R,8R,9S,10S,13S,14S,17R)-2,10,13-trimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] propanoate
CID 99568086
[(2R,10S,13S,17S)-2,10,13-trimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] propanoate
CID 16627147
(2R,10S,13S,17S)-2,10,13-trimethyl-17-[[(2R,10S,13S,17S)-2,10,13-trimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 67848477
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
molecular hydrogen;propan-2-ol;(2R,5S,9S,10S,13S,14S)-2,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 156740995
(2R,5S,8R,9R,10S,11R,13R,14S,17S)-11,17-dihydroxy-2,10,13,17-tetramethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 125035920
[(8R,9R,10S,13S,14S)-2-bromo-10,13,17-trimethyl-3-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 67872141

Frequently Asked Questions

What is the IUPAC name of 2-[(5S,8R,9S,10S,13S,14S,17R)-17-acetyl-2,10,13-trimethyl-3-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]acetic acid?
The IUPAC name of 2-[(5S,8R,9S,10S,13S,14S,17R)-17-acetyl-2,10,13-trimethyl-3-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]acetic acid (CID 22819510) is 2-[(5S,8R,9S,10S,13S,14S,17R)-17-acetyl-2,10,13-trimethyl-3-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]acetic acid.
What is the SMILES notation for 2-[(5S,8R,9S,10S,13S,14S,17R)-17-acetyl-2,10,13-trimethyl-3-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]acetic acid?
The canonical SMILES for 2-[(5S,8R,9S,10S,13S,14S,17R)-17-acetyl-2,10,13-trimethyl-3-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]acetic acid is CC(=O)[C@@]1(CC(=O)O)CC[C@H]2[C@@H]3CC[C@H]4CC(=O)C(C)C[C@]4(C)[C@H]3CC[C@@]21C.
What is the InChIKey of 2-[(5S,8R,9S,10S,13S,14S,17R)-17-acetyl-2,10,13-trimethyl-3-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]acetic acid?
The InChIKey is GRWPIBQIBAYALK-YLAKJYETSA-N. The full InChI is InChI=1S/C24H36O4/c1-14-12-22(3)16(11-20(14)26)5-6-17-18(22)7-9-23(4)19(17)8-10-24(23,15(2)25)13-21(27)28/h14,16-19H,5-13H2,1-4H3,(H,27,28)/t14?,16-,17+,18-,19-,22-,23-,24-/m0/s1.
What are the key properties of 2-[(5S,8R,9S,10S,13S,14S,17R)-17-acetyl-2,10,13-trimethyl-3-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]acetic acid?
2-[(5S,8R,9S,10S,13S,14S,17R)-17-acetyl-2,10,13-trimethyl-3-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]acetic acid has a molecular weight of 388.55 g/mol, XLogP of 4.89, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5S,8R,9S,10S,13S,14S,17R)-17-acetyl-2,10,13-trimethyl-3-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]acetic acid is sourced from PubChem (CID 22819510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).