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

C30H46O4 — CID 21125697

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

(2R,4aS,6aR,6aS,6bR,8aR,11R,12aR,14bR)-11-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-2-carboxylic acid (PubChem CID 21125697) has the molecular formula C30H46O4 and a molecular weight of 470.69 g/mol. Its IUPAC name is (2R,4aS,6aR,6aS,6bR,8aR,11R,12aR,14bR)-11-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-2-carboxylic acid.

Molecular Properties

• Compound Name: (2R,4aS,6aR,6aS,6bR,8aR,11R,12aR,14bR)-11-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-2-carboxylic acid
• PubChem CID: 21125697
• Molecular Formula: C30H46O4
• Molecular Weight: 470.69 g/mol
• Exact Mass: 470.34
• IUPAC Name: (2R,4aS,6aR,6aS,6bR,8aR,11R,12aR,14bR)-11-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-2-carboxylic acid
• SMILES: CC1(C)C(=O)[C@H](O)C[C@]2(C)[C@H]3CC=C4[C@@H]5C[C@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
• InChI: InChI=1S/C30H46O4/c1-25(2)21-10-11-30(7)22(28(21,5)17-20(31)23(25)32)9-8-18-19-16-27(4,24(33)34)13-12-26(19,3)14-15-29(18,30)6/h8,19-22,31H,9-17H2,1-7H3,(H,33,34)/t19-,20+,21-,22+,26+,27+,28-,29+,30+/m0/s1
• InChIKey: NBVTUOKZVAKXHI-KGYNTGMPSA-N
• XLogP: 6.41
• TPSA: 74.60 Ų
• H-Bond Donors: 2
• 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	6.41
H-Bond Donors ≤ 5	2
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 (2R,4aS,6aR,6aS,6bR,8aR,11R,12aR,14bR)-11-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-2-carboxylic acid?

The IUPAC name of (2R,4aS,6aR,6aS,6bR,8aR,11R,12aR,14bR)-11-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-2-carboxylic acid (CID 21125697) is (2R,4aS,6aR,6aS,6bR,8aR,11R,12aR,14bR)-11-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-2-carboxylic acid.

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

The canonical SMILES for (2R,4aS,6aR,6aS,6bR,8aR,11R,12aR,14bR)-11-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-2-carboxylic acid is CC1(C)C(=O)[C@H](O)C[C@]2(C)[C@H]3CC=C4[C@@H]5C[C@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12.

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

The InChIKey is NBVTUOKZVAKXHI-KGYNTGMPSA-N. The full InChI is InChI=1S/C30H46O4/c1-25(2)21-10-11-30(7)22(28(21,5)17-20(31)23(25)32)9-8-18-19-16-27(4,24(33)34)13-12-26(19,3)14-15-29(18,30)6/h8,19-22,31H,9-17H2,1-7H3,(H,33,34)/t19-,20+,21-,22+,26+,27+,28-,29+,30+/m0/s1.

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

(2R,4aS,6aR,6aS,6bR,8aR,11R,12aR,14bR)-11-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-2-carboxylic acid has a molecular weight of 470.69 g/mol, XLogP of 6.41, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4aS,6aR,6aS,6bR,8aR,11R,12aR,14bR)-11-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-2-carboxylic acid is sourced from PubChem (CID 21125697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).