(2S,4aS,6aR,6aS,6bR,10R,12aS,14bS)-10-hydroxy-10-(2-hydroxyethyl)-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

C32H50O5 — CID 22861210

About (2S,4aS,6aR,6aS,6bR,10R,12aS,14bS)-10-hydroxy-10-(2-hydroxyethyl)-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-hydroxy-10-(2-hydroxyethyl)-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 22861210) has the molecular formula C32H50O5 and a molecular weight of 514.75 g/mol. Its IUPAC name is (2S,4aS,6aR,6aS,6bR,10R,12aS,14bS)-10-hydroxy-10-(2-hydroxyethyl)-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-hydroxy-10-(2-hydroxyethyl)-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: 22861210
• Molecular Formula: C32H50O5
• Molecular Weight: 514.75 g/mol
• Exact Mass: 514.37
• IUPAC Name: (2S,4aS,6aR,6aS,6bR,10R,12aS,14bS)-10-hydroxy-10-(2-hydroxyethyl)-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: CC1(C)C2CC[C@]3(C)[C@H](C(=O)C=C4[C@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@]43C)[C@@]2(C)CC[C@@]1(O)CCO
• InChI: InChI=1S/C32H50O5/c1-26(2)23-8-9-31(7)24(29(23,5)13-15-32(26,37)16-17-33)22(34)18-20-21-19-28(4,25(35)36)11-10-27(21,3)12-14-30(20,31)6/h18,21,23-24,33,37H,8-17,19H2,1-7H3,(H,35,36)/t21-,23?,24-,27-,28+,29+,30-,31-,32-/m1/s1
• InChIKey: VEWHSYWOMWZHOG-OBHZAJEZSA-N
• XLogP: 6.17
• TPSA: 94.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.75
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2S,4aS,6aR,6aS,6bR,10R,12aS,14bS)-10-hydroxy-10-(2-hydroxyethyl)-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-hydroxy-10-(2-hydroxyethyl)-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 22861210) is (2S,4aS,6aR,6aS,6bR,10R,12aS,14bS)-10-hydroxy-10-(2-hydroxyethyl)-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-hydroxy-10-(2-hydroxyethyl)-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-hydroxy-10-(2-hydroxyethyl)-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 CC1(C)C2CC[C@]3(C)[C@H](C(=O)C=C4[C@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@]43C)[C@@]2(C)CC[C@@]1(O)CCO.

What is the InChIKey of (2S,4aS,6aR,6aS,6bR,10R,12aS,14bS)-10-hydroxy-10-(2-hydroxyethyl)-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 VEWHSYWOMWZHOG-OBHZAJEZSA-N. The full InChI is InChI=1S/C32H50O5/c1-26(2)23-8-9-31(7)24(29(23,5)13-15-32(26,37)16-17-33)22(34)18-20-21-19-28(4,25(35)36)11-10-27(21,3)12-14-30(20,31)6/h18,21,23-24,33,37H,8-17,19H2,1-7H3,(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-hydroxy-10-(2-hydroxyethyl)-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-hydroxy-10-(2-hydroxyethyl)-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 514.75 g/mol, XLogP of 6.17, 3 rotatable bonds, 3 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-hydroxy-10-(2-hydroxyethyl)-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 22861210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).