(3S,4aR,6aR,6bS,8aR,11R,12S,12aS,14aS,14bR)-4,4,6a,6b,11,12,14b-heptamethyl-1,2,3,4a,5,6,7,8,8a,9,10,11,12,12a,14,14a-hexadecahydropicen-3-ol

C29H48O — CID 162906154

About (3S,4aR,6aR,6bS,8aR,11R,12S,12aS,14aS,14bR)-4,4,6a,6b,11,12,14b-heptamethyl-1,2,3,4a,5,6,7,8,8a,9,10,11,12,12a,14,14a-hexadecahydropicen-3-ol

(3S,4aR,6aR,6bS,8aR,11R,12S,12aS,14aS,14bR)-4,4,6a,6b,11,12,14b-heptamethyl-1,2,3,4a,5,6,7,8,8a,9,10,11,12,12a,14,14a-hexadecahydropicen-3-ol (PubChem CID 162906154) has the molecular formula C29H48O and a molecular weight of 412.70 g/mol. Its IUPAC name is (3S,4aR,6aR,6bS,8aR,11R,12S,12aS,14aS,14bR)-4,4,6a,6b,11,12,14b-heptamethyl-1,2,3,4a,5,6,7,8,8a,9,10,11,12,12a,14,14a-hexadecahydropicen-3-ol.

Molecular Properties

• Compound Name: (3S,4aR,6aR,6bS,8aR,11R,12S,12aS,14aS,14bR)-4,4,6a,6b,11,12,14b-heptamethyl-1,2,3,4a,5,6,7,8,8a,9,10,11,12,12a,14,14a-hexadecahydropicen-3-ol
• PubChem CID: 162906154
• Molecular Formula: C29H48O
• Molecular Weight: 412.70 g/mol
• Exact Mass: 412.37
• IUPAC Name: (3S,4aR,6aR,6bS,8aR,11R,12S,12aS,14aS,14bR)-4,4,6a,6b,11,12,14b-heptamethyl-1,2,3,4a,5,6,7,8,8a,9,10,11,12,12a,14,14a-hexadecahydropicen-3-ol
• SMILES: C[C@@H]1[C@H]2C3=CC[C@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@H]2CC[C@H]1C
• InChI: InChI=1S/C29H48O/c1-18-8-9-20-12-16-28(6)21(25(20)19(18)2)10-11-23-27(5)15-14-24(30)26(3,4)22(27)13-17-29(23,28)7/h10,18-20,22-25,30H,8-9,11-17H2,1-7H3/t18-,19+,20-,22+,23+,24+,25-,27+,28-,29-/m1/s1
• InChIKey: PGJJEFIRPZZQMS-GSIPCWRLSA-N
• XLogP: 7.63
• TPSA: 20.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	412.70
LogP ≤ 5	7.63
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 (3S,4aR,6aR,6bS,8aR,11R,12S,12aS,14aS,14bR)-4,4,6a,6b,11,12,14b-heptamethyl-1,2,3,4a,5,6,7,8,8a,9,10,11,12,12a,14,14a-hexadecahydropicen-3-ol?

The IUPAC name of (3S,4aR,6aR,6bS,8aR,11R,12S,12aS,14aS,14bR)-4,4,6a,6b,11,12,14b-heptamethyl-1,2,3,4a,5,6,7,8,8a,9,10,11,12,12a,14,14a-hexadecahydropicen-3-ol (CID 162906154) is (3S,4aR,6aR,6bS,8aR,11R,12S,12aS,14aS,14bR)-4,4,6a,6b,11,12,14b-heptamethyl-1,2,3,4a,5,6,7,8,8a,9,10,11,12,12a,14,14a-hexadecahydropicen-3-ol.

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

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

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

The InChIKey is PGJJEFIRPZZQMS-GSIPCWRLSA-N. The full InChI is InChI=1S/C29H48O/c1-18-8-9-20-12-16-28(6)21(25(20)19(18)2)10-11-23-27(5)15-14-24(30)26(3,4)22(27)13-17-29(23,28)7/h10,18-20,22-25,30H,8-9,11-17H2,1-7H3/t18-,19+,20-,22+,23+,24+,25-,27+,28-,29-/m1/s1.

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

(3S,4aR,6aR,6bS,8aR,11R,12S,12aS,14aS,14bR)-4,4,6a,6b,11,12,14b-heptamethyl-1,2,3,4a,5,6,7,8,8a,9,10,11,12,12a,14,14a-hexadecahydropicen-3-ol has a molecular weight of 412.70 g/mol, XLogP of 7.63, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4aR,6aR,6bS,8aR,11R,12S,12aS,14aS,14bR)-4,4,6a,6b,11,12,14b-heptamethyl-1,2,3,4a,5,6,7,8,8a,9,10,11,12,12a,14,14a-hexadecahydropicen-3-ol is sourced from PubChem (CID 162906154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).