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

C29H46O4 — CID 118328204

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

(4aR,5R,6bR,10S,12aR)-5,10-dihydroxy-2,2,6b,9,9,12a-hexamethyl-3,4,5,6,6a,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid (PubChem CID 118328204) has the molecular formula C29H46O4 and a molecular weight of 458.68 g/mol. Its IUPAC name is (4aR,5R,6bR,10S,12aR)-5,10-dihydroxy-2,2,6b,9,9,12a-hexamethyl-3,4,5,6,6a,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid.

Molecular Properties

• Compound Name: (4aR,5R,6bR,10S,12aR)-5,10-dihydroxy-2,2,6b,9,9,12a-hexamethyl-3,4,5,6,6a,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid
• PubChem CID: 118328204
• Molecular Formula: C29H46O4
• Molecular Weight: 458.68 g/mol
• Exact Mass: 458.34
• IUPAC Name: (4aR,5R,6bR,10S,12aR)-5,10-dihydroxy-2,2,6b,9,9,12a-hexamethyl-3,4,5,6,6a,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid
• SMILES: CC1(C)CC[C@@]2(C(=O)O)C(C1)C1=CCC3[C@@](C)(CCC4C(C)(C)[C@@H](O)CC[C@@]43C)C1C[C@H]2O
• InChI: InChI=1S/C29H46O4/c1-25(2)13-14-29(24(32)33)19(16-25)17-7-8-21-27(5,18(17)15-23(29)31)11-9-20-26(3,4)22(30)10-12-28(20,21)6/h7,18-23,30-31H,8-16H2,1-6H3,(H,32,33)/t18?,19?,20?,21?,22-,23+,27-,28-,29+/m0/s1
• InChIKey: ZEHCSFMLLOOACM-FRYXJMCBSA-N
• XLogP: 5.81
• TPSA: 77.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.68
LogP ≤ 5	5.81
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 (4aR,5R,6bR,10S,12aR)-5,10-dihydroxy-2,2,6b,9,9,12a-hexamethyl-3,4,5,6,6a,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid?

The IUPAC name of (4aR,5R,6bR,10S,12aR)-5,10-dihydroxy-2,2,6b,9,9,12a-hexamethyl-3,4,5,6,6a,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid (CID 118328204) is (4aR,5R,6bR,10S,12aR)-5,10-dihydroxy-2,2,6b,9,9,12a-hexamethyl-3,4,5,6,6a,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid.

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

The canonical SMILES for (4aR,5R,6bR,10S,12aR)-5,10-dihydroxy-2,2,6b,9,9,12a-hexamethyl-3,4,5,6,6a,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid is CC1(C)CC[C@@]2(C(=O)O)C(C1)C1=CCC3[C@@](C)(CCC4C(C)(C)[C@@H](O)CC[C@@]43C)C1C[C@H]2O.

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

The InChIKey is ZEHCSFMLLOOACM-FRYXJMCBSA-N. The full InChI is InChI=1S/C29H46O4/c1-25(2)13-14-29(24(32)33)19(16-25)17-7-8-21-27(5,18(17)15-23(29)31)11-9-20-26(3,4)22(30)10-12-28(20,21)6/h7,18-23,30-31H,8-16H2,1-6H3,(H,32,33)/t18?,19?,20?,21?,22-,23+,27-,28-,29+/m0/s1.

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

(4aR,5R,6bR,10S,12aR)-5,10-dihydroxy-2,2,6b,9,9,12a-hexamethyl-3,4,5,6,6a,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid has a molecular weight of 458.68 g/mol, XLogP of 5.81, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (4aR,5R,6bR,10S,12aR)-5,10-dihydroxy-2,2,6b,9,9,12a-hexamethyl-3,4,5,6,6a,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid is sourced from PubChem (CID 118328204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).