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

C30H46O4 — CID 175569197

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

(2R,4aS,6aR,6aS,6bR,8aR,10R,11S,12aR)-10,11-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-3,4,5,6,6a,7,8,8a,10,11,12,13-dodecahydro-2H-picene-4a-carboxylic acid (PubChem CID 175569197) has the molecular formula C30H46O4 and a molecular weight of 470.69 g/mol. Its IUPAC name is (2R,4aS,6aR,6aS,6bR,8aR,10R,11S,12aR)-10,11-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-3,4,5,6,6a,7,8,8a,10,11,12,13-dodecahydro-2H-picene-4a-carboxylic acid.

Molecular Properties

• Compound Name: (2R,4aS,6aR,6aS,6bR,8aR,10R,11S,12aR)-10,11-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-3,4,5,6,6a,7,8,8a,10,11,12,13-dodecahydro-2H-picene-4a-carboxylic acid
• PubChem CID: 175569197
• Molecular Formula: C30H46O4
• Molecular Weight: 470.69 g/mol
• Exact Mass: 470.34
• IUPAC Name: (2R,4aS,6aR,6aS,6bR,8aR,10R,11S,12aR)-10,11-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-3,4,5,6,6a,7,8,8a,10,11,12,13-dodecahydro-2H-picene-4a-carboxylic acid
• SMILES: CC1=C2C3=CC[C@@H]4[C@@]5(C)C[C@H](O)[C@H](O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O)CC[C@H]1C
• InChI: InChI=1S/C30H46O4/c1-17-10-13-30(25(33)34)15-14-28(6)19(23(30)18(17)2)8-9-22-27(5)16-20(31)24(32)26(3,4)21(27)11-12-29(22,28)7/h8,17,20-22,24,31-32H,9-16H2,1-7H3,(H,33,34)/t17-,20+,21+,22-,24+,27+,28-,29-,30+/m1/s1
• InChIKey: HHTRBFQBAMTIOP-UQGAHRIXSA-N
• XLogP: 6.12
• TPSA: 77.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.69
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of (2R,4aS,6aR,6aS,6bR,8aR,10R,11S,12aR)-10,11-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-3,4,5,6,6a,7,8,8a,10,11,12,13-dodecahydro-2H-picene-4a-carboxylic acid (CID 175569197) is (2R,4aS,6aR,6aS,6bR,8aR,10R,11S,12aR)-10,11-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-3,4,5,6,6a,7,8,8a,10,11,12,13-dodecahydro-2H-picene-4a-carboxylic acid.

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

The canonical SMILES for (2R,4aS,6aR,6aS,6bR,8aR,10R,11S,12aR)-10,11-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-3,4,5,6,6a,7,8,8a,10,11,12,13-dodecahydro-2H-picene-4a-carboxylic acid is CC1=C2C3=CC[C@@H]4[C@@]5(C)C[C@H](O)[C@H](O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O)CC[C@H]1C.

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

The InChIKey is HHTRBFQBAMTIOP-UQGAHRIXSA-N. The full InChI is InChI=1S/C30H46O4/c1-17-10-13-30(25(33)34)15-14-28(6)19(23(30)18(17)2)8-9-22-27(5)16-20(31)24(32)26(3,4)21(27)11-12-29(22,28)7/h8,17,20-22,24,31-32H,9-16H2,1-7H3,(H,33,34)/t17-,20+,21+,22-,24+,27+,28-,29-,30+/m1/s1.

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

(2R,4aS,6aR,6aS,6bR,8aR,10R,11S,12aR)-10,11-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-3,4,5,6,6a,7,8,8a,10,11,12,13-dodecahydro-2H-picene-4a-carboxylic acid has a molecular weight of 470.69 g/mol, XLogP of 6.12, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4aS,6aR,6aS,6bR,8aR,10R,11S,12aR)-10,11-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-3,4,5,6,6a,7,8,8a,10,11,12,13-dodecahydro-2H-picene-4a-carboxylic acid is sourced from PubChem (CID 175569197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).