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

C30H46O5 — CID 3002170

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

(1R,2R,4aS,6aR,6aS,6bR,11R,12aR)-1,11-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-2H-picene-4a-carboxylic acid (PubChem CID 3002170) has the molecular formula C30H46O5 and a molecular weight of 486.69 g/mol. Its IUPAC name is (1R,2R,4aS,6aR,6aS,6bR,11R,12aR)-1,11-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-2H-picene-4a-carboxylic acid.

Molecular Properties

• Compound Name: (1R,2R,4aS,6aR,6aS,6bR,11R,12aR)-1,11-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-2H-picene-4a-carboxylic acid
• PubChem CID: 3002170
• Molecular Formula: C30H46O5
• Molecular Weight: 486.69 g/mol
• Exact Mass: 486.33
• IUPAC Name: (1R,2R,4aS,6aR,6aS,6bR,11R,12aR)-1,11-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-2H-picene-4a-carboxylic acid
• SMILES: C[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)C(=O)C(C)(C)C5CC[C@]43C)C2[C@]1(C)O
• InChI: InChI=1S/C30H46O5/c1-17-10-13-30(24(33)34)15-14-27(5)18(22(30)29(17,7)35)8-9-21-26(4)16-19(31)23(32)25(2,3)20(26)11-12-28(21,27)6/h8,17,19-22,31,35H,9-16H2,1-7H3,(H,33,34)/t17-,19-,20?,21-,22?,26+,27-,28-,29-,30+/m1/s1
• InChIKey: LJORXTIGOHMBOS-DYAXIYKESA-N
• XLogP: 5.38
• TPSA: 94.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.69
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	3
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 (1R,2R,4aS,6aR,6aS,6bR,11R,12aR)-1,11-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-2H-picene-4a-carboxylic acid?

The IUPAC name of (1R,2R,4aS,6aR,6aS,6bR,11R,12aR)-1,11-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-2H-picene-4a-carboxylic acid (CID 3002170) is (1R,2R,4aS,6aR,6aS,6bR,11R,12aR)-1,11-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-2H-picene-4a-carboxylic acid.

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

The canonical SMILES for (1R,2R,4aS,6aR,6aS,6bR,11R,12aR)-1,11-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-2H-picene-4a-carboxylic acid is C[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)C(=O)C(C)(C)C5CC[C@]43C)C2[C@]1(C)O.

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

The InChIKey is LJORXTIGOHMBOS-DYAXIYKESA-N. The full InChI is InChI=1S/C30H46O5/c1-17-10-13-30(24(33)34)15-14-27(5)18(22(30)29(17,7)35)8-9-21-26(4)16-19(31)23(32)25(2,3)20(26)11-12-28(21,27)6/h8,17,19-22,31,35H,9-16H2,1-7H3,(H,33,34)/t17-,19-,20?,21-,22?,26+,27-,28-,29-,30+/m1/s1.

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

(1R,2R,4aS,6aR,6aS,6bR,11R,12aR)-1,11-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-2H-picene-4a-carboxylic acid has a molecular weight of 486.69 g/mol, XLogP of 5.38, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2R,4aS,6aR,6aS,6bR,11R,12aR)-1,11-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-2H-picene-4a-carboxylic acid is sourced from PubChem (CID 3002170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).