(1R,3aS,5aR,5bR,6S,7aR,11aR,11bR,13aR,13bR)-1-[(2R)-1-acetyloxypropan-2-yl]-6-hydroxy-5a,5b,8,8,11a-pentamethyl-9-oxo-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylic acid

C32H50O6 — CID 164610037

About (1R,3aS,5aR,5bR,6S,7aR,11aR,11bR,13aR,13bR)-1-[(2R)-1-acetyloxypropan-2-yl]-6-hydroxy-5a,5b,8,8,11a-pentamethyl-9-oxo-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylic acid

(1R,3aS,5aR,5bR,6S,7aR,11aR,11bR,13aR,13bR)-1-[(2R)-1-acetyloxypropan-2-yl]-6-hydroxy-5a,5b,8,8,11a-pentamethyl-9-oxo-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylic acid (PubChem CID 164610037) has the molecular formula C32H50O6 and a molecular weight of 530.75 g/mol. Its IUPAC name is (1R,3aS,5aR,5bR,6S,7aR,11aR,11bR,13aR,13bR)-1-[(2R)-1-acetyloxypropan-2-yl]-6-hydroxy-5a,5b,8,8,11a-pentamethyl-9-oxo-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylic acid.

Molecular Properties

• Compound Name: (1R,3aS,5aR,5bR,6S,7aR,11aR,11bR,13aR,13bR)-1-[(2R)-1-acetyloxypropan-2-yl]-6-hydroxy-5a,5b,8,8,11a-pentamethyl-9-oxo-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylic acid
• PubChem CID: 164610037
• Molecular Formula: C32H50O6
• Molecular Weight: 530.75 g/mol
• Exact Mass: 530.36
• IUPAC Name: (1R,3aS,5aR,5bR,6S,7aR,11aR,11bR,13aR,13bR)-1-[(2R)-1-acetyloxypropan-2-yl]-6-hydroxy-5a,5b,8,8,11a-pentamethyl-9-oxo-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylic acid
• SMILES: CC(=O)OC[C@H](C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5C[C@H](O)[C@]43C)[C@@H]12
• InChI: InChI=1S/C32H50O6/c1-18(17-38-19(2)33)20-10-13-32(27(36)37)15-14-30(6)21(26(20)32)8-9-22-29(5)12-11-24(34)28(3,4)23(29)16-25(35)31(22,30)7/h18,20-23,25-26,35H,8-17H2,1-7H3,(H,36,37)/t18-,20-,21+,22+,23-,25-,26+,29+,30+,31-,32-/m0/s1
• InChIKey: COVVASVSBKURJR-BJQNIEMYSA-N
• XLogP: 5.89
• TPSA: 100.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.75
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (1R,3aS,5aR,5bR,6S,7aR,11aR,11bR,13aR,13bR)-1-[(2R)-1-acetyloxypropan-2-yl]-6-hydroxy-5a,5b,8,8,11a-pentamethyl-9-oxo-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylic acid?

The IUPAC name of (1R,3aS,5aR,5bR,6S,7aR,11aR,11bR,13aR,13bR)-1-[(2R)-1-acetyloxypropan-2-yl]-6-hydroxy-5a,5b,8,8,11a-pentamethyl-9-oxo-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylic acid (CID 164610037) is (1R,3aS,5aR,5bR,6S,7aR,11aR,11bR,13aR,13bR)-1-[(2R)-1-acetyloxypropan-2-yl]-6-hydroxy-5a,5b,8,8,11a-pentamethyl-9-oxo-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylic acid.

What is the SMILES notation for (1R,3aS,5aR,5bR,6S,7aR,11aR,11bR,13aR,13bR)-1-[(2R)-1-acetyloxypropan-2-yl]-6-hydroxy-5a,5b,8,8,11a-pentamethyl-9-oxo-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylic acid?

The canonical SMILES for (1R,3aS,5aR,5bR,6S,7aR,11aR,11bR,13aR,13bR)-1-[(2R)-1-acetyloxypropan-2-yl]-6-hydroxy-5a,5b,8,8,11a-pentamethyl-9-oxo-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylic acid is CC(=O)OC[C@H](C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5C[C@H](O)[C@]43C)[C@@H]12.

What is the InChIKey of (1R,3aS,5aR,5bR,6S,7aR,11aR,11bR,13aR,13bR)-1-[(2R)-1-acetyloxypropan-2-yl]-6-hydroxy-5a,5b,8,8,11a-pentamethyl-9-oxo-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylic acid?

The InChIKey is COVVASVSBKURJR-BJQNIEMYSA-N. The full InChI is InChI=1S/C32H50O6/c1-18(17-38-19(2)33)20-10-13-32(27(36)37)15-14-30(6)21(26(20)32)8-9-22-29(5)12-11-24(34)28(3,4)23(29)16-25(35)31(22,30)7/h18,20-23,25-26,35H,8-17H2,1-7H3,(H,36,37)/t18-,20-,21+,22+,23-,25-,26+,29+,30+,31-,32-/m0/s1.

What are the key properties of (1R,3aS,5aR,5bR,6S,7aR,11aR,11bR,13aR,13bR)-1-[(2R)-1-acetyloxypropan-2-yl]-6-hydroxy-5a,5b,8,8,11a-pentamethyl-9-oxo-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylic acid?

(1R,3aS,5aR,5bR,6S,7aR,11aR,11bR,13aR,13bR)-1-[(2R)-1-acetyloxypropan-2-yl]-6-hydroxy-5a,5b,8,8,11a-pentamethyl-9-oxo-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylic acid has a molecular weight of 530.75 g/mol, XLogP of 5.89, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3aS,5aR,5bR,6S,7aR,11aR,11bR,13aR,13bR)-1-[(2R)-1-acetyloxypropan-2-yl]-6-hydroxy-5a,5b,8,8,11a-pentamethyl-9-oxo-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylic acid is sourced from PubChem (CID 164610037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).