2-[(3aR,5aR,5bR,7aS,9S,11aS,11bR,13aS)-5a,5b,8,8,9,11a-hexamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-3a-yl]-2-hydroxyacetic acid

C32H50O4 — CID 71079331

IUPAC2-[(3aR,5aR,5bR,7aS,9S,11aS,11bR,13aS)-5a,5b,8,8,9,11a-hexamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-3a-yl]-2-hydroxyacetic acid
SMILESCC(C)C1=C2[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](C)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C(O)C(=O)O)CC1=O
InChIInChI=1S/C32H50O4/c1-18(2)24-21(33)17-32(26(34)27(35)36)16-15-30(7)20(25(24)32)9-10-23-29(6)13-11-19(3)28(4,5)22(29)12-14-31(23,30)8/h18-20,22-23,26,34H,9-17H2,1-8H3,(H,35,36)/t19-,20+,22-,23+,26?,29-,30+,31+,32+/m0/s1
InChIKeyMZUZOKFTDQEOHX-SCORFJBVSA-N
MW498.75 g/mol
LogP7.05
Rot. Bonds3

About 2-[(3aR,5aR,5bR,7aS,9S,11aS,11bR,13aS)-5a,5b,8,8,9,11a-hexamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-3a-yl]-2-hydroxyacetic acid

2-[(3aR,5aR,5bR,7aS,9S,11aS,11bR,13aS)-5a,5b,8,8,9,11a-hexamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-3a-yl]-2-hydroxyacetic acid (PubChem CID 71079331) has the molecular formula C32H50O4 and a molecular weight of 498.75 g/mol. Its IUPAC name is 2-[(3aR,5aR,5bR,7aS,9S,11aS,11bR,13aS)-5a,5b,8,8,9,11a-hexamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-3a-yl]-2-hydroxyacetic acid.

Molecular Properties

Compound Name2-[(3aR,5aR,5bR,7aS,9S,11aS,11bR,13aS)-5a,5b,8,8,9,11a-hexamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-3a-yl]-2-hydroxyacetic acid
PubChem CID71079331
Molecular FormulaC32H50O4
Molecular Weight498.75 g/mol
Exact Mass498.37
IUPAC Name2-[(3aR,5aR,5bR,7aS,9S,11aS,11bR,13aS)-5a,5b,8,8,9,11a-hexamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-3a-yl]-2-hydroxyacetic acid
SMILESCC(C)C1=C2[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](C)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C(O)C(=O)O)CC1=O
InChIInChI=1S/C32H50O4/c1-18(2)24-21(33)17-32(26(34)27(35)36)16-15-30(7)20(25(24)32)9-10-23-29(6)13-11-19(3)28(4,5)22(29)12-14-31(23,30)8/h18-20,22-23,26,34H,9-17H2,1-8H3,(H,35,36)/t19-,20+,22-,23+,26?,29-,30+,31+,32+/m0/s1
InChIKeyMZUZOKFTDQEOHX-SCORFJBVSA-N
XLogP7.05
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.75
LogP ≤ 57.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[(3aR,5aR,5bR,7aS,9S,11aS,11bR,13aS)-5a,5b,8,8,9,11a-hexamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-3a-yl]-2-hydroxyacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[1-[(3aR,5aR,5bR,7aS,9S,11aS,11bR,13aS)-5a,5b,8,8,9,11a-hexamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-3a-yl]-2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] acetate
CID 71079441
(3aR)-9-hydroxy-3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-2-one
CID 10182824
[3a-(1-acetyloxy-2-chloro-2-oxoethyl)-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl] acetate
CID 123272725
(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[1,4-dithian-2-yl(hydroxy)methyl]-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-2-one
CID 130395447
(3aR,5aR,5bR,7aS,11aS,11bR,13aS)-3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-5a,5b,8,8,9,11a-hexamethyl-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-2-one
CID 161111908
N-[(3aR,5aR,5bR,9S,11aR,13aS)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-3a-yl]benzamide
CID 143827132
N-[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-3a-yl]benzamide
CID 58206471
4-[[(3aR,5aR,5bR,9S,11aR,13aS)-3a-[(1S)-2-(cyclopropylamino)-1-hydroxyethyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid
CID 130396628
1-[(3aS,5aR,5bR,7aS,9S,11aS,11bR,13aS)-5a,5b,8,8,9,11a-hexamethyl-1-propan-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-3a-yl]-2-aminoethanol
CID 71079404
sodium;N-[(3aS,5aR,5bR,7aR,11aR,11bS,13aS)-3a,5a,5b,8,8,11a-hexamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]benzamide;hydride
CID 173043507
4-[[(3aR,5aR,5bR,7aS,9S,11aR,11bR,13aS)-3a-[(1R)-2-(cyclohexanecarbonylamino)-1-hydroxyethyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid
CID 118494767
4-[[(3aR,5aR,5bR,7aS,9S,11aR,11bR,13aS)-3a-[(1S)-2-(cyclohexanecarbonylamino)-1-hydroxyethyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid
CID 118283856

Frequently Asked Questions

What is the IUPAC name of 2-[(3aR,5aR,5bR,7aS,9S,11aS,11bR,13aS)-5a,5b,8,8,9,11a-hexamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-3a-yl]-2-hydroxyacetic acid?
The IUPAC name of 2-[(3aR,5aR,5bR,7aS,9S,11aS,11bR,13aS)-5a,5b,8,8,9,11a-hexamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-3a-yl]-2-hydroxyacetic acid (CID 71079331) is 2-[(3aR,5aR,5bR,7aS,9S,11aS,11bR,13aS)-5a,5b,8,8,9,11a-hexamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-3a-yl]-2-hydroxyacetic acid.
What is the SMILES notation for 2-[(3aR,5aR,5bR,7aS,9S,11aS,11bR,13aS)-5a,5b,8,8,9,11a-hexamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-3a-yl]-2-hydroxyacetic acid?
The canonical SMILES for 2-[(3aR,5aR,5bR,7aS,9S,11aS,11bR,13aS)-5a,5b,8,8,9,11a-hexamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-3a-yl]-2-hydroxyacetic acid is CC(C)C1=C2[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](C)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C(O)C(=O)O)CC1=O.
What is the InChIKey of 2-[(3aR,5aR,5bR,7aS,9S,11aS,11bR,13aS)-5a,5b,8,8,9,11a-hexamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-3a-yl]-2-hydroxyacetic acid?
The InChIKey is MZUZOKFTDQEOHX-SCORFJBVSA-N. The full InChI is InChI=1S/C32H50O4/c1-18(2)24-21(33)17-32(26(34)27(35)36)16-15-30(7)20(25(24)32)9-10-23-29(6)13-11-19(3)28(4,5)22(29)12-14-31(23,30)8/h18-20,22-23,26,34H,9-17H2,1-8H3,(H,35,36)/t19-,20+,22-,23+,26?,29-,30+,31+,32+/m0/s1.
What are the key properties of 2-[(3aR,5aR,5bR,7aS,9S,11aS,11bR,13aS)-5a,5b,8,8,9,11a-hexamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-3a-yl]-2-hydroxyacetic acid?
2-[(3aR,5aR,5bR,7aS,9S,11aS,11bR,13aS)-5a,5b,8,8,9,11a-hexamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-3a-yl]-2-hydroxyacetic acid has a molecular weight of 498.75 g/mol, XLogP of 7.05, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aR,5aR,5bR,7aS,9S,11aS,11bR,13aS)-5a,5b,8,8,9,11a-hexamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-3a-yl]-2-hydroxyacetic acid is sourced from PubChem (CID 71079331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).