(1R,2R,6aR,6aS,6bR,8aR,12aR,14bS)-1,10-dihydroxy-1,2,6a,6b,9,9,11,12a-octamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid

C31H50O4 — CID 158269350

About (1R,2R,6aR,6aS,6bR,8aR,12aR,14bS)-1,10-dihydroxy-1,2,6a,6b,9,9,11,12a-octamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid

(1R,2R,6aR,6aS,6bR,8aR,12aR,14bS)-1,10-dihydroxy-1,2,6a,6b,9,9,11,12a-octamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid (PubChem CID 158269350) has the molecular formula C31H50O4 and a molecular weight of 486.74 g/mol. Its IUPAC name is (1R,2R,6aR,6aS,6bR,8aR,12aR,14bS)-1,10-dihydroxy-1,2,6a,6b,9,9,11,12a-octamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid.

Molecular Properties

• Compound Name: (1R,2R,6aR,6aS,6bR,8aR,12aR,14bS)-1,10-dihydroxy-1,2,6a,6b,9,9,11,12a-octamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
• PubChem CID: 158269350
• Molecular Formula: C31H50O4
• Molecular Weight: 486.74 g/mol
• Exact Mass: 486.37
• IUPAC Name: (1R,2R,6aR,6aS,6bR,8aR,12aR,14bS)-1,10-dihydroxy-1,2,6a,6b,9,9,11,12a-octamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
• SMILES: CC1C[C@]2(C)[C@H]3CC=C4[C@H]5C(C(=O)O)(CC[C@@H](C)[C@@]5(C)O)CC[C@@]4(C)[C@]3(C)CC[C@H]2C(C)(C)C1O
• InChI: InChI=1S/C31H50O4/c1-18-17-27(5)21(26(3,4)24(18)32)12-13-29(7)22(27)10-9-20-23-30(8,35)19(2)11-14-31(23,25(33)34)16-15-28(20,29)6/h9,18-19,21-24,32,35H,10-17H2,1-8H3,(H,33,34)/t18?,19-,21+,22-,23-,24?,27+,28-,29-,30-,31?/m1/s1
• InChIKey: SSKBUYDZRVXDNE-XFVLSACDSA-N
• XLogP: 6.45
• TPSA: 77.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.74
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,2R,6aR,6aS,6bR,8aR,12aR,14bS)-1,10-dihydroxy-1,2,6a,6b,9,9,11,12a-octamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid?

The IUPAC name of (1R,2R,6aR,6aS,6bR,8aR,12aR,14bS)-1,10-dihydroxy-1,2,6a,6b,9,9,11,12a-octamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid (CID 158269350) is (1R,2R,6aR,6aS,6bR,8aR,12aR,14bS)-1,10-dihydroxy-1,2,6a,6b,9,9,11,12a-octamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid.

What is the SMILES notation for (1R,2R,6aR,6aS,6bR,8aR,12aR,14bS)-1,10-dihydroxy-1,2,6a,6b,9,9,11,12a-octamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid?

The canonical SMILES for (1R,2R,6aR,6aS,6bR,8aR,12aR,14bS)-1,10-dihydroxy-1,2,6a,6b,9,9,11,12a-octamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid is CC1C[C@]2(C)[C@H]3CC=C4[C@H]5C(C(=O)O)(CC[C@@H](C)[C@@]5(C)O)CC[C@@]4(C)[C@]3(C)CC[C@H]2C(C)(C)C1O.

What is the InChIKey of (1R,2R,6aR,6aS,6bR,8aR,12aR,14bS)-1,10-dihydroxy-1,2,6a,6b,9,9,11,12a-octamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid?

The InChIKey is SSKBUYDZRVXDNE-XFVLSACDSA-N. The full InChI is InChI=1S/C31H50O4/c1-18-17-27(5)21(26(3,4)24(18)32)12-13-29(7)22(27)10-9-20-23-30(8,35)19(2)11-14-31(23,25(33)34)16-15-28(20,29)6/h9,18-19,21-24,32,35H,10-17H2,1-8H3,(H,33,34)/t18?,19-,21+,22-,23-,24?,27+,28-,29-,30-,31?/m1/s1.

What are the key properties of (1R,2R,6aR,6aS,6bR,8aR,12aR,14bS)-1,10-dihydroxy-1,2,6a,6b,9,9,11,12a-octamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid?

(1R,2R,6aR,6aS,6bR,8aR,12aR,14bS)-1,10-dihydroxy-1,2,6a,6b,9,9,11,12a-octamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid has a molecular weight of 486.74 g/mol, XLogP of 6.45, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2R,6aR,6aS,6bR,8aR,12aR,14bS)-1,10-dihydroxy-1,2,6a,6b,9,9,11,12a-octamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid is sourced from PubChem (CID 158269350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).