2-[(8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-6-oxo-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-1-yl]acetic acid

C29H48O4 — CID 57277790

IUPAC2-[(8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-6-oxo-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-1-yl]acetic acid
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)C4CC(O)CC(CC(=O)O)[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C29H48O4/c1-17(2)7-6-8-18(3)22-9-10-23-21-16-26(31)25-15-20(30)13-19(14-27(32)33)29(25,5)24(21)11-12-28(22,23)4/h17-25,30H,6-16H2,1-5H3,(H,32,33)/t18-,19?,20?,21+,22-,23+,24+,25?,28-,29-/m1/s1
InChIKeyPRHUFFVTPSEKRZ-JIPWJQLSSA-N
MW460.70 g/mol
LogP6.35
Rot. Bonds7

About 2-[(8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-6-oxo-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-1-yl]acetic acid

2-[(8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-6-oxo-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-1-yl]acetic acid (PubChem CID 57277790) has the molecular formula C29H48O4 and a molecular weight of 460.70 g/mol. Its IUPAC name is 2-[(8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-6-oxo-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-6-oxo-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-1-yl]acetic acid
PubChem CID57277790
Molecular FormulaC29H48O4
Molecular Weight460.70 g/mol
Exact Mass460.36
IUPAC Name2-[(8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-6-oxo-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-1-yl]acetic acid
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)C4CC(O)CC(CC(=O)O)[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C29H48O4/c1-17(2)7-6-8-18(3)22-9-10-23-21-16-26(31)25-15-20(30)13-19(14-27(32)33)29(25,5)24(21)11-12-28(22,23)4/h17-25,30H,6-16H2,1-5H3,(H,32,33)/t18-,19?,20?,21+,22-,23+,24+,25?,28-,29-/m1/s1
InChIKeyPRHUFFVTPSEKRZ-JIPWJQLSSA-N
XLogP6.35
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.70
LogP ≤ 56.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[(8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-6-oxo-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-1-yl]acetic acid with MolForge

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Related Compounds

(3S,10R,13R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
CID 59244196
(10R,13R)-3-hydroxy-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
CID 134877976
(3R,5S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
CID 12526642
(3S,5S,8R,9R,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
CID 11881059
(5S,10R,13S)-3-hydroxy-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
CID 16758021
(3R,5S,8S,9S,10R,13R,14R,17S)-3-hydroxy-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
CID 124915891
3-chloro-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
CID 558099
10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
CID 145097589
[(3S,5S,8S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-6-oxo-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 134922434
2-[(3R,3aR,5aS,6S,7R,9aR,9bS)-6-(carboxymethyl)-3a,6-dimethyl-3-[(2R)-6-methylheptan-2-yl]-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-7-yl]acetic acid
CID 21155369
2-[(3R,3aR,5aS,6S,9aR,9bS)-6-(carboxymethyl)-3a,6-dimethyl-3-[(2R)-6-methylheptan-2-yl]-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-7-yl]acetic acid
CID 22296627
2-[[(3S,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-1-yl]amino]acetic acid
CID 155667680

Frequently Asked Questions

What is the IUPAC name of 2-[(8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-6-oxo-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-1-yl]acetic acid?
The IUPAC name of 2-[(8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-6-oxo-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-1-yl]acetic acid (CID 57277790) is 2-[(8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-6-oxo-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-1-yl]acetic acid.
What is the SMILES notation for 2-[(8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-6-oxo-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-1-yl]acetic acid?
The canonical SMILES for 2-[(8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-6-oxo-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-1-yl]acetic acid is CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)C4CC(O)CC(CC(=O)O)[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of 2-[(8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-6-oxo-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-1-yl]acetic acid?
The InChIKey is PRHUFFVTPSEKRZ-JIPWJQLSSA-N. The full InChI is InChI=1S/C29H48O4/c1-17(2)7-6-8-18(3)22-9-10-23-21-16-26(31)25-15-20(30)13-19(14-27(32)33)29(25,5)24(21)11-12-28(22,23)4/h17-25,30H,6-16H2,1-5H3,(H,32,33)/t18-,19?,20?,21+,22-,23+,24+,25?,28-,29-/m1/s1.
What are the key properties of 2-[(8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-6-oxo-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-1-yl]acetic acid?
2-[(8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-6-oxo-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-1-yl]acetic acid has a molecular weight of 460.70 g/mol, XLogP of 6.35, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-6-oxo-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-1-yl]acetic acid is sourced from PubChem (CID 57277790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).