(3S,4aR,6aR,6aR,6bR,8aR,9S,12R,12aS,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,6a,7,8,9,12,12a,13,14,14a-tetradecahydro-1H-picene-3,9-diol

C30H50O2 — CID 162901575

About (3S,4aR,6aR,6aR,6bR,8aR,9S,12R,12aS,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,6a,7,8,9,12,12a,13,14,14a-tetradecahydro-1H-picene-3,9-diol

(3S,4aR,6aR,6aR,6bR,8aR,9S,12R,12aS,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,6a,7,8,9,12,12a,13,14,14a-tetradecahydro-1H-picene-3,9-diol (PubChem CID 162901575) has the molecular formula C30H50O2 and a molecular weight of 442.73 g/mol. Its IUPAC name is (3S,4aR,6aR,6aR,6bR,8aR,9S,12R,12aS,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,6a,7,8,9,12,12a,13,14,14a-tetradecahydro-1H-picene-3,9-diol.

Molecular Properties

• Compound Name: (3S,4aR,6aR,6aR,6bR,8aR,9S,12R,12aS,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,6a,7,8,9,12,12a,13,14,14a-tetradecahydro-1H-picene-3,9-diol
• PubChem CID: 162901575
• Molecular Formula: C30H50O2
• Molecular Weight: 442.73 g/mol
• Exact Mass: 442.38
• IUPAC Name: (3S,4aR,6aR,6aR,6bR,8aR,9S,12R,12aS,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,6a,7,8,9,12,12a,13,14,14a-tetradecahydro-1H-picene-3,9-diol
• SMILES: CC1=C[C@H](O)[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2[C@H]1C
• InChI: InChI=1S/C30H50O2/c1-18-17-24(32)28(6)15-16-29(7)20(25(28)19(18)2)9-10-22-27(5)13-12-23(31)26(3,4)21(27)11-14-30(22,29)8/h17,19-25,31-32H,9-16H2,1-8H3/t19-,20+,21-,22+,23-,24-,25-,27-,28-,29+,30+/m0/s1
• InChIKey: NXPZMHDVGSXPBE-FNOWWXSHSA-N
• XLogP: 7.00
• TPSA: 40.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	442.73
LogP ≤ 5	7.00
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,8aR,9S,12R,12aS,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,6a,7,8,9,12,12a,13,14,14a-tetradecahydro-1H-picene-3,9-diol?

The IUPAC name of (3S,4aR,6aR,6aR,6bR,8aR,9S,12R,12aS,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,6a,7,8,9,12,12a,13,14,14a-tetradecahydro-1H-picene-3,9-diol (CID 162901575) is (3S,4aR,6aR,6aR,6bR,8aR,9S,12R,12aS,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,6a,7,8,9,12,12a,13,14,14a-tetradecahydro-1H-picene-3,9-diol.

What is the SMILES notation for (3S,4aR,6aR,6aR,6bR,8aR,9S,12R,12aS,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,6a,7,8,9,12,12a,13,14,14a-tetradecahydro-1H-picene-3,9-diol?

The canonical SMILES for (3S,4aR,6aR,6aR,6bR,8aR,9S,12R,12aS,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,6a,7,8,9,12,12a,13,14,14a-tetradecahydro-1H-picene-3,9-diol is CC1=C[C@H](O)[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2[C@H]1C.

What is the InChIKey of (3S,4aR,6aR,6aR,6bR,8aR,9S,12R,12aS,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,6a,7,8,9,12,12a,13,14,14a-tetradecahydro-1H-picene-3,9-diol?

The InChIKey is NXPZMHDVGSXPBE-FNOWWXSHSA-N. The full InChI is InChI=1S/C30H50O2/c1-18-17-24(32)28(6)15-16-29(7)20(25(28)19(18)2)9-10-22-27(5)13-12-23(31)26(3,4)21(27)11-14-30(22,29)8/h17,19-25,31-32H,9-16H2,1-8H3/t19-,20+,21-,22+,23-,24-,25-,27-,28-,29+,30+/m0/s1.

What are the key properties of (3S,4aR,6aR,6aR,6bR,8aR,9S,12R,12aS,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,6a,7,8,9,12,12a,13,14,14a-tetradecahydro-1H-picene-3,9-diol?

(3S,4aR,6aR,6aR,6bR,8aR,9S,12R,12aS,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,6a,7,8,9,12,12a,13,14,14a-tetradecahydro-1H-picene-3,9-diol has a molecular weight of 442.73 g/mol, XLogP of 7.00, 0 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,8aR,9S,12R,12aS,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,6a,7,8,9,12,12a,13,14,14a-tetradecahydro-1H-picene-3,9-diol is sourced from PubChem (CID 162901575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).