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

C29H46O2 — CID 163053651

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

(4aS,6aS,6aR,6bS,8aR,12aR,14aS,14bR)-2,2,6a,6a,8a,14a-hexamethyl-10-oxo-3,4,5,6,6b,7,8,9,11,12,12a,13,14,14b-tetradecahydro-1H-picene-4a-carbaldehyde (PubChem CID 163053651) has the molecular formula C29H46O2 and a molecular weight of 426.69 g/mol. Its IUPAC name is (4aS,6aS,6aR,6bS,8aR,12aR,14aS,14bR)-2,2,6a,6a,8a,14a-hexamethyl-10-oxo-3,4,5,6,6b,7,8,9,11,12,12a,13,14,14b-tetradecahydro-1H-picene-4a-carbaldehyde.

Molecular Properties

• Compound Name: (4aS,6aS,6aR,6bS,8aR,12aR,14aS,14bR)-2,2,6a,6a,8a,14a-hexamethyl-10-oxo-3,4,5,6,6b,7,8,9,11,12,12a,13,14,14b-tetradecahydro-1H-picene-4a-carbaldehyde
• PubChem CID: 163053651
• Molecular Formula: C29H46O2
• Molecular Weight: 426.69 g/mol
• Exact Mass: 426.35
• IUPAC Name: (4aS,6aS,6aR,6bS,8aR,12aR,14aS,14bR)-2,2,6a,6a,8a,14a-hexamethyl-10-oxo-3,4,5,6,6b,7,8,9,11,12,12a,13,14,14b-tetradecahydro-1H-picene-4a-carbaldehyde
• SMILES: CC1(C)CC[C@]2(C=O)CC[C@]3(C)[C@H]4CC[C@]5(C)CC(=O)CC[C@H]5[C@]4(C)CC[C@@]3(C)[C@H]2C1
• InChI: InChI=1S/C29H46O2/c1-24(2)11-15-29(19-30)16-14-27(5)22-9-10-25(3)17-20(31)7-8-21(25)26(22,4)12-13-28(27,6)23(29)18-24/h19,21-23H,7-18H2,1-6H3/t21-,22+,23-,25-,26+,27-,28+,29-/m1/s1
• InChIKey: YZVCEBRTKZFQBW-VQYJYDOLSA-N
• XLogP: 7.39
• TPSA: 34.14 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 1
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	426.69
LogP ≤ 5	7.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (4aS,6aS,6aR,6bS,8aR,12aR,14aS,14bR)-2,2,6a,6a,8a,14a-hexamethyl-10-oxo-3,4,5,6,6b,7,8,9,11,12,12a,13,14,14b-tetradecahydro-1H-picene-4a-carbaldehyde (CID 163053651) is (4aS,6aS,6aR,6bS,8aR,12aR,14aS,14bR)-2,2,6a,6a,8a,14a-hexamethyl-10-oxo-3,4,5,6,6b,7,8,9,11,12,12a,13,14,14b-tetradecahydro-1H-picene-4a-carbaldehyde.

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

The canonical SMILES for (4aS,6aS,6aR,6bS,8aR,12aR,14aS,14bR)-2,2,6a,6a,8a,14a-hexamethyl-10-oxo-3,4,5,6,6b,7,8,9,11,12,12a,13,14,14b-tetradecahydro-1H-picene-4a-carbaldehyde is CC1(C)CC[C@]2(C=O)CC[C@]3(C)[C@H]4CC[C@]5(C)CC(=O)CC[C@H]5[C@]4(C)CC[C@@]3(C)[C@H]2C1.

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

The InChIKey is YZVCEBRTKZFQBW-VQYJYDOLSA-N. The full InChI is InChI=1S/C29H46O2/c1-24(2)11-15-29(19-30)16-14-27(5)22-9-10-25(3)17-20(31)7-8-21(25)26(22,4)12-13-28(27,6)23(29)18-24/h19,21-23H,7-18H2,1-6H3/t21-,22+,23-,25-,26+,27-,28+,29-/m1/s1.

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

(4aS,6aS,6aR,6bS,8aR,12aR,14aS,14bR)-2,2,6a,6a,8a,14a-hexamethyl-10-oxo-3,4,5,6,6b,7,8,9,11,12,12a,13,14,14b-tetradecahydro-1H-picene-4a-carbaldehyde has a molecular weight of 426.69 g/mol, XLogP of 7.39, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (4aS,6aS,6aR,6bS,8aR,12aR,14aS,14bR)-2,2,6a,6a,8a,14a-hexamethyl-10-oxo-3,4,5,6,6b,7,8,9,11,12,12a,13,14,14b-tetradecahydro-1H-picene-4a-carbaldehyde is sourced from PubChem (CID 163053651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).