(4R,4aS,6aS,6aS,6bR,8aR,12aR,14bR)-4,4a,6a,6b,8a,11,11-heptamethyl-1,2,4,5,6,6a,7,8,9,10,12,12a,13,14b-tetradecahydropicen-3-one

C29H46O — CID 14466943

About (4R,4aS,6aS,6aS,6bR,8aR,12aR,14bR)-4,4a,6a,6b,8a,11,11-heptamethyl-1,2,4,5,6,6a,7,8,9,10,12,12a,13,14b-tetradecahydropicen-3-one

(4R,4aS,6aS,6aS,6bR,8aR,12aR,14bR)-4,4a,6a,6b,8a,11,11-heptamethyl-1,2,4,5,6,6a,7,8,9,10,12,12a,13,14b-tetradecahydropicen-3-one (PubChem CID 14466943) has the molecular formula C29H46O and a molecular weight of 410.69 g/mol. Its IUPAC name is (4R,4aS,6aS,6aS,6bR,8aR,12aR,14bR)-4,4a,6a,6b,8a,11,11-heptamethyl-1,2,4,5,6,6a,7,8,9,10,12,12a,13,14b-tetradecahydropicen-3-one.

Molecular Properties

• Compound Name: (4R,4aS,6aS,6aS,6bR,8aR,12aR,14bR)-4,4a,6a,6b,8a,11,11-heptamethyl-1,2,4,5,6,6a,7,8,9,10,12,12a,13,14b-tetradecahydropicen-3-one
• PubChem CID: 14466943
• Molecular Formula: C29H46O
• Molecular Weight: 410.69 g/mol
• Exact Mass: 410.35
• IUPAC Name: (4R,4aS,6aS,6aS,6bR,8aR,12aR,14bR)-4,4a,6a,6b,8a,11,11-heptamethyl-1,2,4,5,6,6a,7,8,9,10,12,12a,13,14b-tetradecahydropicen-3-one
• SMILES: C[C@H]1C(=O)CC[C@H]2C3=CC[C@@]4(C)[C@@H]5CC(C)(C)CC[C@]5(C)CC[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C29H46O/c1-19-23(30)9-8-21-20-10-13-29(7)24-18-25(2,3)14-15-26(24,4)16-17-28(29,6)22(20)11-12-27(19,21)5/h10,19,21-22,24H,8-9,11-18H2,1-7H3/t19-,21-,22-,24+,26+,27+,28+,29-/m0/s1
• InChIKey: CZZYEKKWCKOISE-XIRWSGFSSA-N
• XLogP: 7.99
• TPSA: 17.07 Ų
• H-Bond Acceptors: 1
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	410.69
LogP ≤ 5	7.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R,4aS,6aS,6aS,6bR,8aR,12aR,14bR)-4,4a,6a,6b,8a,11,11-heptamethyl-1,2,4,5,6,6a,7,8,9,10,12,12a,13,14b-tetradecahydropicen-3-one?

The IUPAC name of (4R,4aS,6aS,6aS,6bR,8aR,12aR,14bR)-4,4a,6a,6b,8a,11,11-heptamethyl-1,2,4,5,6,6a,7,8,9,10,12,12a,13,14b-tetradecahydropicen-3-one (CID 14466943) is (4R,4aS,6aS,6aS,6bR,8aR,12aR,14bR)-4,4a,6a,6b,8a,11,11-heptamethyl-1,2,4,5,6,6a,7,8,9,10,12,12a,13,14b-tetradecahydropicen-3-one.

What is the SMILES notation for (4R,4aS,6aS,6aS,6bR,8aR,12aR,14bR)-4,4a,6a,6b,8a,11,11-heptamethyl-1,2,4,5,6,6a,7,8,9,10,12,12a,13,14b-tetradecahydropicen-3-one?

The canonical SMILES for (4R,4aS,6aS,6aS,6bR,8aR,12aR,14bR)-4,4a,6a,6b,8a,11,11-heptamethyl-1,2,4,5,6,6a,7,8,9,10,12,12a,13,14b-tetradecahydropicen-3-one is C[C@H]1C(=O)CC[C@H]2C3=CC[C@@]4(C)[C@@H]5CC(C)(C)CC[C@]5(C)CC[C@]4(C)[C@H]3CC[C@]12C.

What is the InChIKey of (4R,4aS,6aS,6aS,6bR,8aR,12aR,14bR)-4,4a,6a,6b,8a,11,11-heptamethyl-1,2,4,5,6,6a,7,8,9,10,12,12a,13,14b-tetradecahydropicen-3-one?

The InChIKey is CZZYEKKWCKOISE-XIRWSGFSSA-N. The full InChI is InChI=1S/C29H46O/c1-19-23(30)9-8-21-20-10-13-29(7)24-18-25(2,3)14-15-26(24,4)16-17-28(29,6)22(20)11-12-27(19,21)5/h10,19,21-22,24H,8-9,11-18H2,1-7H3/t19-,21-,22-,24+,26+,27+,28+,29-/m0/s1.

What are the key properties of (4R,4aS,6aS,6aS,6bR,8aR,12aR,14bR)-4,4a,6a,6b,8a,11,11-heptamethyl-1,2,4,5,6,6a,7,8,9,10,12,12a,13,14b-tetradecahydropicen-3-one?

(4R,4aS,6aS,6aS,6bR,8aR,12aR,14bR)-4,4a,6a,6b,8a,11,11-heptamethyl-1,2,4,5,6,6a,7,8,9,10,12,12a,13,14b-tetradecahydropicen-3-one has a molecular weight of 410.69 g/mol, XLogP of 7.99, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,4aS,6aS,6aS,6bR,8aR,12aR,14bR)-4,4a,6a,6b,8a,11,11-heptamethyl-1,2,4,5,6,6a,7,8,9,10,12,12a,13,14b-tetradecahydropicen-3-one is sourced from PubChem (CID 14466943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).