[(2S,4aS,6aS,6bR,8aS,10S,12aS,14bR)-2,4a,6a,6b,9,9,10,12a-octamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-2-yl]methanol

C31H52O — CID 163713869

About [(2S,4aS,6aS,6bR,8aS,10S,12aS,14bR)-2,4a,6a,6b,9,9,10,12a-octamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-2-yl]methanol

[(2S,4aS,6aS,6bR,8aS,10S,12aS,14bR)-2,4a,6a,6b,9,9,10,12a-octamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-2-yl]methanol (PubChem CID 163713869) has the molecular formula C31H52O and a molecular weight of 440.76 g/mol. Its IUPAC name is [(2S,4aS,6aS,6bR,8aS,10S,12aS,14bR)-2,4a,6a,6b,9,9,10,12a-octamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-2-yl]methanol.

Molecular Properties

• Compound Name: [(2S,4aS,6aS,6bR,8aS,10S,12aS,14bR)-2,4a,6a,6b,9,9,10,12a-octamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-2-yl]methanol
• PubChem CID: 163713869
• Molecular Formula: C31H52O
• Molecular Weight: 440.76 g/mol
• Exact Mass: 440.40
• IUPAC Name: [(2S,4aS,6aS,6bR,8aS,10S,12aS,14bR)-2,4a,6a,6b,9,9,10,12a-octamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-2-yl]methanol
• SMILES: C[C@H]1CC[C@]2(C)C3CC=C4[C@@H]5C[C@@](C)(CO)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
• InChI: InChI=1S/C31H52O/c1-21-11-13-29(6)24(26(21,2)3)12-14-31(8)25(29)10-9-22-23-19-27(4,20-32)15-16-28(23,5)17-18-30(22,31)7/h9,21,23-25,32H,10-20H2,1-8H3/t21-,23-,24-,25?,27-,28+,29-,30+,31+/m0/s1
• InChIKey: JKYWMBXVWAKXHZ-MAKGMCEXSA-N
• XLogP: 8.42
• TPSA: 20.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 1
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	440.76
LogP ≤ 5	8.42
H-Bond Donors ≤ 5	1
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 [(2S,4aS,6aS,6bR,8aS,10S,12aS,14bR)-2,4a,6a,6b,9,9,10,12a-octamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-2-yl]methanol?

The IUPAC name of [(2S,4aS,6aS,6bR,8aS,10S,12aS,14bR)-2,4a,6a,6b,9,9,10,12a-octamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-2-yl]methanol (CID 163713869) is [(2S,4aS,6aS,6bR,8aS,10S,12aS,14bR)-2,4a,6a,6b,9,9,10,12a-octamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-2-yl]methanol.

What is the SMILES notation for [(2S,4aS,6aS,6bR,8aS,10S,12aS,14bR)-2,4a,6a,6b,9,9,10,12a-octamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-2-yl]methanol?

The canonical SMILES for [(2S,4aS,6aS,6bR,8aS,10S,12aS,14bR)-2,4a,6a,6b,9,9,10,12a-octamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-2-yl]methanol is C[C@H]1CC[C@]2(C)C3CC=C4[C@@H]5C[C@@](C)(CO)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C.

What is the InChIKey of [(2S,4aS,6aS,6bR,8aS,10S,12aS,14bR)-2,4a,6a,6b,9,9,10,12a-octamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-2-yl]methanol?

The InChIKey is JKYWMBXVWAKXHZ-MAKGMCEXSA-N. The full InChI is InChI=1S/C31H52O/c1-21-11-13-29(6)24(26(21,2)3)12-14-31(8)25(29)10-9-22-23-19-27(4,20-32)15-16-28(23,5)17-18-30(22,31)7/h9,21,23-25,32H,10-20H2,1-8H3/t21-,23-,24-,25?,27-,28+,29-,30+,31+/m0/s1.

What are the key properties of [(2S,4aS,6aS,6bR,8aS,10S,12aS,14bR)-2,4a,6a,6b,9,9,10,12a-octamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-2-yl]methanol?

[(2S,4aS,6aS,6bR,8aS,10S,12aS,14bR)-2,4a,6a,6b,9,9,10,12a-octamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-2-yl]methanol has a molecular weight of 440.76 g/mol, XLogP of 8.42, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,4aS,6aS,6bR,8aS,10S,12aS,14bR)-2,4a,6a,6b,9,9,10,12a-octamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-2-yl]methanol is sourced from PubChem (CID 163713869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).