(2S,4aS,6aR,6aS,6bR,10R,12aS,14bS)-10-acetyl-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-1,3,4,5,6,6a,7,8,8a,11,12,14b-dodecahydropicene-2-carboxylic acid

C32H48O5 — CID 18635106

About (2S,4aS,6aR,6aS,6bR,10R,12aS,14bS)-10-acetyl-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-1,3,4,5,6,6a,7,8,8a,11,12,14b-dodecahydropicene-2-carboxylic acid

(2S,4aS,6aR,6aS,6bR,10R,12aS,14bS)-10-acetyl-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-1,3,4,5,6,6a,7,8,8a,11,12,14b-dodecahydropicene-2-carboxylic acid (PubChem CID 18635106) has the molecular formula C32H48O5 and a molecular weight of 512.73 g/mol. Its IUPAC name is (2S,4aS,6aR,6aS,6bR,10R,12aS,14bS)-10-acetyl-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-1,3,4,5,6,6a,7,8,8a,11,12,14b-dodecahydropicene-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,4aS,6aR,6aS,6bR,10R,12aS,14bS)-10-acetyl-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-1,3,4,5,6,6a,7,8,8a,11,12,14b-dodecahydropicene-2-carboxylic acid
• PubChem CID: 18635106
• Molecular Formula: C32H48O5
• Molecular Weight: 512.73 g/mol
• Exact Mass: 512.35
• IUPAC Name: (2S,4aS,6aR,6aS,6bR,10R,12aS,14bS)-10-acetyl-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-1,3,4,5,6,6a,7,8,8a,11,12,14b-dodecahydropicene-2-carboxylic acid
• SMILES: CC(=O)[C@@]1(O)CC[C@@]2(C)C(CC[C@]3(C)[C@@H]2C(=O)C=C2[C@H]4C[C@@](C)(C(=O)O)CC[C@]4(C)CC[C@]23C)C1(C)C
• InChI: InChI=1S/C32H48O5/c1-19(33)32(37)16-14-29(6)23(26(32,2)3)9-10-31(8)24(29)22(34)17-20-21-18-28(5,25(35)36)12-11-27(21,4)13-15-30(20,31)7/h17,21,23-24,37H,9-16,18H2,1-8H3,(H,35,36)/t21-,23?,24-,27-,28+,29+,30-,31-,32+/m1/s1
• InChIKey: QYGWPZUSOQBXQO-HXBHRATASA-N
• XLogP: 6.37
• TPSA: 91.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.73
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2S,4aS,6aR,6aS,6bR,10R,12aS,14bS)-10-acetyl-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-1,3,4,5,6,6a,7,8,8a,11,12,14b-dodecahydropicene-2-carboxylic acid?

The IUPAC name of (2S,4aS,6aR,6aS,6bR,10R,12aS,14bS)-10-acetyl-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-1,3,4,5,6,6a,7,8,8a,11,12,14b-dodecahydropicene-2-carboxylic acid (CID 18635106) is (2S,4aS,6aR,6aS,6bR,10R,12aS,14bS)-10-acetyl-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-1,3,4,5,6,6a,7,8,8a,11,12,14b-dodecahydropicene-2-carboxylic acid.

What is the SMILES notation for (2S,4aS,6aR,6aS,6bR,10R,12aS,14bS)-10-acetyl-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-1,3,4,5,6,6a,7,8,8a,11,12,14b-dodecahydropicene-2-carboxylic acid?

The canonical SMILES for (2S,4aS,6aR,6aS,6bR,10R,12aS,14bS)-10-acetyl-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-1,3,4,5,6,6a,7,8,8a,11,12,14b-dodecahydropicene-2-carboxylic acid is CC(=O)[C@@]1(O)CC[C@@]2(C)C(CC[C@]3(C)[C@@H]2C(=O)C=C2[C@H]4C[C@@](C)(C(=O)O)CC[C@]4(C)CC[C@]23C)C1(C)C.

What is the InChIKey of (2S,4aS,6aR,6aS,6bR,10R,12aS,14bS)-10-acetyl-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-1,3,4,5,6,6a,7,8,8a,11,12,14b-dodecahydropicene-2-carboxylic acid?

The InChIKey is QYGWPZUSOQBXQO-HXBHRATASA-N. The full InChI is InChI=1S/C32H48O5/c1-19(33)32(37)16-14-29(6)23(26(32,2)3)9-10-31(8)24(29)22(34)17-20-21-18-28(5,25(35)36)12-11-27(21,4)13-15-30(20,31)7/h17,21,23-24,37H,9-16,18H2,1-8H3,(H,35,36)/t21-,23?,24-,27-,28+,29+,30-,31-,32+/m1/s1.

What are the key properties of (2S,4aS,6aR,6aS,6bR,10R,12aS,14bS)-10-acetyl-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-1,3,4,5,6,6a,7,8,8a,11,12,14b-dodecahydropicene-2-carboxylic acid?

(2S,4aS,6aR,6aS,6bR,10R,12aS,14bS)-10-acetyl-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-1,3,4,5,6,6a,7,8,8a,11,12,14b-dodecahydropicene-2-carboxylic acid has a molecular weight of 512.73 g/mol, XLogP of 6.37, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4aS,6aR,6aS,6bR,10R,12aS,14bS)-10-acetyl-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-1,3,4,5,6,6a,7,8,8a,11,12,14b-dodecahydropicene-2-carboxylic acid is sourced from PubChem (CID 18635106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).