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

C30H48O5 — CID 54762043

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

(1S,2R,4aS,6aS,6bR,10S,11R,12S,12aR)-10,11,12-trihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid (PubChem CID 54762043) has the molecular formula C30H48O5 and a molecular weight of 488.71 g/mol. Its IUPAC name is (1S,2R,4aS,6aS,6bR,10S,11R,12S,12aR)-10,11,12-trihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid.

Molecular Properties

• Compound Name: (1S,2R,4aS,6aS,6bR,10S,11R,12S,12aR)-10,11,12-trihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid
• PubChem CID: 54762043
• Molecular Formula: C30H48O5
• Molecular Weight: 488.71 g/mol
• Exact Mass: 488.35
• IUPAC Name: (1S,2R,4aS,6aS,6bR,10S,11R,12S,12aR)-10,11,12-trihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid
• SMILES: C[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@]5(C)C(CC[C@]43C)C(C)(C)[C@H](O)[C@@H](O)[C@H]5O)C2[C@H]1C
• InChI: InChI=1S/C30H48O5/c1-16-10-13-30(25(34)35)15-14-27(5)18(21(30)17(16)2)8-9-20-28(27,6)12-11-19-26(3,4)23(32)22(31)24(33)29(19,20)7/h8,16-17,19-24,31-33H,9-15H2,1-7H3,(H,34,35)/t16-,17+,19?,20?,21?,22-,23-,24-,27-,28-,29+,30+/m1/s1
• InChIKey: NEEWCTFFDQIISO-PQFFCZEJSA-N
• XLogP: 5.03
• TPSA: 97.99 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.71
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (1S,2R,4aS,6aS,6bR,10S,11R,12S,12aR)-10,11,12-trihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid (CID 54762043) is (1S,2R,4aS,6aS,6bR,10S,11R,12S,12aR)-10,11,12-trihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid.

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

The canonical SMILES for (1S,2R,4aS,6aS,6bR,10S,11R,12S,12aR)-10,11,12-trihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid is C[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@]5(C)C(CC[C@]43C)C(C)(C)[C@H](O)[C@@H](O)[C@H]5O)C2[C@H]1C.

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

The InChIKey is NEEWCTFFDQIISO-PQFFCZEJSA-N. The full InChI is InChI=1S/C30H48O5/c1-16-10-13-30(25(34)35)15-14-27(5)18(21(30)17(16)2)8-9-20-28(27,6)12-11-19-26(3,4)23(32)22(31)24(33)29(19,20)7/h8,16-17,19-24,31-33H,9-15H2,1-7H3,(H,34,35)/t16-,17+,19?,20?,21?,22-,23-,24-,27-,28-,29+,30+/m1/s1.

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

(1S,2R,4aS,6aS,6bR,10S,11R,12S,12aR)-10,11,12-trihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid has a molecular weight of 488.71 g/mol, XLogP of 5.03, 1 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,4aS,6aS,6bR,10S,11R,12S,12aR)-10,11,12-trihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid is sourced from PubChem (CID 54762043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).