(2S,4aS,6aR,6aS,6bR,8aS,10S,12aS,14bR)-10-(hydroxymethyl)-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid

C31H48O4 — CID 118653312

About (2S,4aS,6aR,6aS,6bR,8aS,10S,12aS,14bR)-10-(hydroxymethyl)-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid

(2S,4aS,6aR,6aS,6bR,8aS,10S,12aS,14bR)-10-(hydroxymethyl)-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid (PubChem CID 118653312) has the molecular formula C31H48O4 and a molecular weight of 484.72 g/mol. Its IUPAC name is (2S,4aS,6aR,6aS,6bR,8aS,10S,12aS,14bR)-10-(hydroxymethyl)-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,4aS,6aR,6aS,6bR,8aS,10S,12aS,14bR)-10-(hydroxymethyl)-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid
• PubChem CID: 118653312
• Molecular Formula: C31H48O4
• Molecular Weight: 484.72 g/mol
• Exact Mass: 484.36
• IUPAC Name: (2S,4aS,6aR,6aS,6bR,8aS,10S,12aS,14bR)-10-(hydroxymethyl)-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid
• SMILES: CC1(C)[C@@H](CO)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
• InChI: InChI=1S/C31H48O4/c1-26(2)19(18-32)8-10-29(5)23(26)9-11-31(7)24(29)22(33)16-20-21-17-28(4,25(34)35)13-12-27(21,3)14-15-30(20,31)6/h16,19,21,23-24,32H,8-15,17-18H2,1-7H3,(H,34,35)/t19-,21+,23+,24-,27-,28+,29+,30-,31-/m1/s1
• InChIKey: STJWLMIAFNZHAG-SJVFOOFQSA-N
• XLogP: 6.66
• TPSA: 74.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.72
LogP ≤ 5	6.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (2S,4aS,6aR,6aS,6bR,8aS,10S,12aS,14bR)-10-(hydroxymethyl)-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid?

The IUPAC name of (2S,4aS,6aR,6aS,6bR,8aS,10S,12aS,14bR)-10-(hydroxymethyl)-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid (CID 118653312) is (2S,4aS,6aR,6aS,6bR,8aS,10S,12aS,14bR)-10-(hydroxymethyl)-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid.

What is the SMILES notation for (2S,4aS,6aR,6aS,6bR,8aS,10S,12aS,14bR)-10-(hydroxymethyl)-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid?

The canonical SMILES for (2S,4aS,6aR,6aS,6bR,8aS,10S,12aS,14bR)-10-(hydroxymethyl)-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid is CC1(C)[C@@H](CO)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12.

What is the InChIKey of (2S,4aS,6aR,6aS,6bR,8aS,10S,12aS,14bR)-10-(hydroxymethyl)-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid?

The InChIKey is STJWLMIAFNZHAG-SJVFOOFQSA-N. The full InChI is InChI=1S/C31H48O4/c1-26(2)19(18-32)8-10-29(5)23(26)9-11-31(7)24(29)22(33)16-20-21-17-28(4,25(34)35)13-12-27(21,3)14-15-30(20,31)6/h16,19,21,23-24,32H,8-15,17-18H2,1-7H3,(H,34,35)/t19-,21+,23+,24-,27-,28+,29+,30-,31-/m1/s1.

What are the key properties of (2S,4aS,6aR,6aS,6bR,8aS,10S,12aS,14bR)-10-(hydroxymethyl)-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid?

(2S,4aS,6aR,6aS,6bR,8aS,10S,12aS,14bR)-10-(hydroxymethyl)-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid has a molecular weight of 484.72 g/mol, XLogP of 6.66, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4aS,6aR,6aS,6bR,8aS,10S,12aS,14bR)-10-(hydroxymethyl)-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid is sourced from PubChem (CID 118653312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).