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

C30H50O4 — CID 22807284

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

(4aS,6aR,6aR,6bR,12aR,14aR,14bR)-10,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-3,4,5,6,6a,7,8,8a,11,12,13,14,14a,14b-tetradecahydro-1H-picene-4a-carboxylic acid (PubChem CID 22807284) has the molecular formula C30H50O4 and a molecular weight of 474.73 g/mol. Its IUPAC name is (4aS,6aR,6aR,6bR,12aR,14aR,14bR)-10,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-3,4,5,6,6a,7,8,8a,11,12,13,14,14a,14b-tetradecahydro-1H-picene-4a-carboxylic acid.

Molecular Properties

• Compound Name: (4aS,6aR,6aR,6bR,12aR,14aR,14bR)-10,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-3,4,5,6,6a,7,8,8a,11,12,13,14,14a,14b-tetradecahydro-1H-picene-4a-carboxylic acid
• PubChem CID: 22807284
• Molecular Formula: C30H50O4
• Molecular Weight: 474.73 g/mol
• Exact Mass: 474.37
• IUPAC Name: (4aS,6aR,6aR,6bR,12aR,14aR,14bR)-10,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-3,4,5,6,6a,7,8,8a,11,12,13,14,14a,14b-tetradecahydro-1H-picene-4a-carboxylic acid
• SMILES: CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CCC(O)(O)C(C)(C)C5CC[C@]43C)[C@H]2C1
• InChI: InChI=1S/C30H50O4/c1-24(2)12-15-29(23(31)32)16-14-27(6)19(20(29)18-24)8-9-22-26(5)13-17-30(33,34)25(3,4)21(26)10-11-28(22,27)7/h19-22,33-34H,8-18H2,1-7H3,(H,31,32)/t19-,20-,21?,22-,26+,27-,28-,29+/m1/s1
• InChIKey: NPJHOYKMCNMVCZ-WCKSMJNJSA-N
• XLogP: 6.63
• 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	474.73
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (4aS,6aR,6aR,6bR,12aR,14aR,14bR)-10,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-3,4,5,6,6a,7,8,8a,11,12,13,14,14a,14b-tetradecahydro-1H-picene-4a-carboxylic acid (CID 22807284) is (4aS,6aR,6aR,6bR,12aR,14aR,14bR)-10,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-3,4,5,6,6a,7,8,8a,11,12,13,14,14a,14b-tetradecahydro-1H-picene-4a-carboxylic acid.

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

The canonical SMILES for (4aS,6aR,6aR,6bR,12aR,14aR,14bR)-10,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-3,4,5,6,6a,7,8,8a,11,12,13,14,14a,14b-tetradecahydro-1H-picene-4a-carboxylic acid is CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CCC(O)(O)C(C)(C)C5CC[C@]43C)[C@H]2C1.

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

The InChIKey is NPJHOYKMCNMVCZ-WCKSMJNJSA-N. The full InChI is InChI=1S/C30H50O4/c1-24(2)12-15-29(23(31)32)16-14-27(6)19(20(29)18-24)8-9-22-26(5)13-17-30(33,34)25(3,4)21(26)10-11-28(22,27)7/h19-22,33-34H,8-18H2,1-7H3,(H,31,32)/t19-,20-,21?,22-,26+,27-,28-,29+/m1/s1.

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

(4aS,6aR,6aR,6bR,12aR,14aR,14bR)-10,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-3,4,5,6,6a,7,8,8a,11,12,13,14,14a,14b-tetradecahydro-1H-picene-4a-carboxylic acid has a molecular weight of 474.73 g/mol, XLogP of 6.63, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (4aS,6aR,6aR,6bR,12aR,14aR,14bR)-10,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-3,4,5,6,6a,7,8,8a,11,12,13,14,14a,14b-tetradecahydro-1H-picene-4a-carboxylic acid is sourced from PubChem (CID 22807284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).