(3S,4aR,6aR,6aR,6bR,8aS,12S,12aR,14aS,14bR)-11-(hydroxymethyl)-4,4,4a,6a,6b,8a,12,14b-octamethyl-1,2,3,5,6,6a,7,8,9,12,12a,13,14,14a-tetradecahydropicen-3-ol

C31H52O2 — CID 162957823

About (3S,4aR,6aR,6aR,6bR,8aS,12S,12aR,14aS,14bR)-11-(hydroxymethyl)-4,4,4a,6a,6b,8a,12,14b-octamethyl-1,2,3,5,6,6a,7,8,9,12,12a,13,14,14a-tetradecahydropicen-3-ol

(3S,4aR,6aR,6aR,6bR,8aS,12S,12aR,14aS,14bR)-11-(hydroxymethyl)-4,4,4a,6a,6b,8a,12,14b-octamethyl-1,2,3,5,6,6a,7,8,9,12,12a,13,14,14a-tetradecahydropicen-3-ol (PubChem CID 162957823) has the molecular formula C31H52O2 and a molecular weight of 456.76 g/mol. Its IUPAC name is (3S,4aR,6aR,6aR,6bR,8aS,12S,12aR,14aS,14bR)-11-(hydroxymethyl)-4,4,4a,6a,6b,8a,12,14b-octamethyl-1,2,3,5,6,6a,7,8,9,12,12a,13,14,14a-tetradecahydropicen-3-ol.

Molecular Properties

• Compound Name: (3S,4aR,6aR,6aR,6bR,8aS,12S,12aR,14aS,14bR)-11-(hydroxymethyl)-4,4,4a,6a,6b,8a,12,14b-octamethyl-1,2,3,5,6,6a,7,8,9,12,12a,13,14,14a-tetradecahydropicen-3-ol
• PubChem CID: 162957823
• Molecular Formula: C31H52O2
• Molecular Weight: 456.76 g/mol
• Exact Mass: 456.40
• IUPAC Name: (3S,4aR,6aR,6aR,6bR,8aS,12S,12aR,14aS,14bR)-11-(hydroxymethyl)-4,4,4a,6a,6b,8a,12,14b-octamethyl-1,2,3,5,6,6a,7,8,9,12,12a,13,14,14a-tetradecahydropicen-3-ol
• SMILES: C[C@@H]1C(CO)=CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@]5(C)CC[C@]43C)[C@@H]12
• InChI: InChI=1S/C31H52O2/c1-20-21(19-32)11-13-27(4)15-16-28(5)22(25(20)27)9-10-23-29(28,6)17-18-31(8)26(2,3)24(33)12-14-30(23,31)7/h11,20,22-25,32-33H,9-10,12-19H2,1-8H3/t20-,22-,23+,24+,25-,27-,28-,29-,30-,31+/m1/s1
• InChIKey: APTJMRSPVFSVHZ-PGROPJBTSA-N
• XLogP: 7.39
• TPSA: 40.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 1
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.76
LogP ≤ 5	7.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,4aR,6aR,6aR,6bR,8aS,12S,12aR,14aS,14bR)-11-(hydroxymethyl)-4,4,4a,6a,6b,8a,12,14b-octamethyl-1,2,3,5,6,6a,7,8,9,12,12a,13,14,14a-tetradecahydropicen-3-ol?

The IUPAC name of (3S,4aR,6aR,6aR,6bR,8aS,12S,12aR,14aS,14bR)-11-(hydroxymethyl)-4,4,4a,6a,6b,8a,12,14b-octamethyl-1,2,3,5,6,6a,7,8,9,12,12a,13,14,14a-tetradecahydropicen-3-ol (CID 162957823) is (3S,4aR,6aR,6aR,6bR,8aS,12S,12aR,14aS,14bR)-11-(hydroxymethyl)-4,4,4a,6a,6b,8a,12,14b-octamethyl-1,2,3,5,6,6a,7,8,9,12,12a,13,14,14a-tetradecahydropicen-3-ol.

What is the SMILES notation for (3S,4aR,6aR,6aR,6bR,8aS,12S,12aR,14aS,14bR)-11-(hydroxymethyl)-4,4,4a,6a,6b,8a,12,14b-octamethyl-1,2,3,5,6,6a,7,8,9,12,12a,13,14,14a-tetradecahydropicen-3-ol?

The canonical SMILES for (3S,4aR,6aR,6aR,6bR,8aS,12S,12aR,14aS,14bR)-11-(hydroxymethyl)-4,4,4a,6a,6b,8a,12,14b-octamethyl-1,2,3,5,6,6a,7,8,9,12,12a,13,14,14a-tetradecahydropicen-3-ol is C[C@@H]1C(CO)=CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@]5(C)CC[C@]43C)[C@@H]12.

What is the InChIKey of (3S,4aR,6aR,6aR,6bR,8aS,12S,12aR,14aS,14bR)-11-(hydroxymethyl)-4,4,4a,6a,6b,8a,12,14b-octamethyl-1,2,3,5,6,6a,7,8,9,12,12a,13,14,14a-tetradecahydropicen-3-ol?

The InChIKey is APTJMRSPVFSVHZ-PGROPJBTSA-N. The full InChI is InChI=1S/C31H52O2/c1-20-21(19-32)11-13-27(4)15-16-28(5)22(25(20)27)9-10-23-29(28,6)17-18-31(8)26(2,3)24(33)12-14-30(23,31)7/h11,20,22-25,32-33H,9-10,12-19H2,1-8H3/t20-,22-,23+,24+,25-,27-,28-,29-,30-,31+/m1/s1.

What are the key properties of (3S,4aR,6aR,6aR,6bR,8aS,12S,12aR,14aS,14bR)-11-(hydroxymethyl)-4,4,4a,6a,6b,8a,12,14b-octamethyl-1,2,3,5,6,6a,7,8,9,12,12a,13,14,14a-tetradecahydropicen-3-ol?

(3S,4aR,6aR,6aR,6bR,8aS,12S,12aR,14aS,14bR)-11-(hydroxymethyl)-4,4,4a,6a,6b,8a,12,14b-octamethyl-1,2,3,5,6,6a,7,8,9,12,12a,13,14,14a-tetradecahydropicen-3-ol has a molecular weight of 456.76 g/mol, XLogP of 7.39, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4aR,6aR,6aR,6bR,8aS,12S,12aR,14aS,14bR)-11-(hydroxymethyl)-4,4,4a,6a,6b,8a,12,14b-octamethyl-1,2,3,5,6,6a,7,8,9,12,12a,13,14,14a-tetradecahydropicen-3-ol is sourced from PubChem (CID 162957823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).