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

C30H48O3 — CID 163067318

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

(4aR,6aR,6aR,6bR,8aS,9R,10S,12aR,14aS,14bR)-10-hydroxy-2,2,4a,6a,8a,9,14a-heptamethyl-6-oxo-3,4,5,6b,7,8,9,10,11,12,12a,13,14,14b-tetradecahydro-1H-picene-6a-carbaldehyde (PubChem CID 163067318) has the molecular formula C30H48O3 and a molecular weight of 456.71 g/mol. Its IUPAC name is (4aR,6aR,6aR,6bR,8aS,9R,10S,12aR,14aS,14bR)-10-hydroxy-2,2,4a,6a,8a,9,14a-heptamethyl-6-oxo-3,4,5,6b,7,8,9,10,11,12,12a,13,14,14b-tetradecahydro-1H-picene-6a-carbaldehyde.

Molecular Properties

• Compound Name: (4aR,6aR,6aR,6bR,8aS,9R,10S,12aR,14aS,14bR)-10-hydroxy-2,2,4a,6a,8a,9,14a-heptamethyl-6-oxo-3,4,5,6b,7,8,9,10,11,12,12a,13,14,14b-tetradecahydro-1H-picene-6a-carbaldehyde
• PubChem CID: 163067318
• Molecular Formula: C30H48O3
• Molecular Weight: 456.71 g/mol
• Exact Mass: 456.36
• IUPAC Name: (4aR,6aR,6aR,6bR,8aS,9R,10S,12aR,14aS,14bR)-10-hydroxy-2,2,4a,6a,8a,9,14a-heptamethyl-6-oxo-3,4,5,6b,7,8,9,10,11,12,12a,13,14,14b-tetradecahydro-1H-picene-6a-carbaldehyde
• SMILES: C[C@H]1[C@@H](O)CC[C@@H]2[C@]1(C)CC[C@@H]1[C@@]2(C=O)CC[C@@]2(C)[C@@H]3CC(C)(C)CC[C@]3(C)CC(=O)[C@]12C
• InChI: InChI=1S/C30H48O3/c1-19-20(32)8-9-21-27(19,5)11-10-22-29(7)24(33)17-26(4)13-12-25(2,3)16-23(26)28(29,6)14-15-30(21,22)18-31/h18-23,32H,8-17H2,1-7H3/t19-,20-,21+,22-,23+,26+,27+,28-,29-,30+/m0/s1
• InChIKey: IRQRKWNUTYWIJR-WSGBSSCDSA-N
• XLogP: 6.61
• TPSA: 54.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.71
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (4aR,6aR,6aR,6bR,8aS,9R,10S,12aR,14aS,14bR)-10-hydroxy-2,2,4a,6a,8a,9,14a-heptamethyl-6-oxo-3,4,5,6b,7,8,9,10,11,12,12a,13,14,14b-tetradecahydro-1H-picene-6a-carbaldehyde (CID 163067318) is (4aR,6aR,6aR,6bR,8aS,9R,10S,12aR,14aS,14bR)-10-hydroxy-2,2,4a,6a,8a,9,14a-heptamethyl-6-oxo-3,4,5,6b,7,8,9,10,11,12,12a,13,14,14b-tetradecahydro-1H-picene-6a-carbaldehyde.

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

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

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

The InChIKey is IRQRKWNUTYWIJR-WSGBSSCDSA-N. The full InChI is InChI=1S/C30H48O3/c1-19-20(32)8-9-21-27(19,5)11-10-22-29(7)24(33)17-26(4)13-12-25(2,3)16-23(26)28(29,6)14-15-30(21,22)18-31/h18-23,32H,8-17H2,1-7H3/t19-,20-,21+,22-,23+,26+,27+,28-,29-,30+/m0/s1.

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

(4aR,6aR,6aR,6bR,8aS,9R,10S,12aR,14aS,14bR)-10-hydroxy-2,2,4a,6a,8a,9,14a-heptamethyl-6-oxo-3,4,5,6b,7,8,9,10,11,12,12a,13,14,14b-tetradecahydro-1H-picene-6a-carbaldehyde has a molecular weight of 456.71 g/mol, XLogP of 6.61, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (4aR,6aR,6aR,6bR,8aS,9R,10S,12aR,14aS,14bR)-10-hydroxy-2,2,4a,6a,8a,9,14a-heptamethyl-6-oxo-3,4,5,6b,7,8,9,10,11,12,12a,13,14,14b-tetradecahydro-1H-picene-6a-carbaldehyde is sourced from PubChem (CID 163067318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).