(3S,4aS,6aR,6bS,8R,8aS,11R,12S,12aR,14aS,14bR)-8a-(hydroxymethyl)-4,4,6a,6b,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picene-3,8-diol

C30H50O3 — CID 162980053

About (3S,4aS,6aR,6bS,8R,8aS,11R,12S,12aR,14aS,14bR)-8a-(hydroxymethyl)-4,4,6a,6b,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picene-3,8-diol

(3S,4aS,6aR,6bS,8R,8aS,11R,12S,12aR,14aS,14bR)-8a-(hydroxymethyl)-4,4,6a,6b,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picene-3,8-diol (PubChem CID 162980053) has the molecular formula C30H50O3 and a molecular weight of 458.73 g/mol. Its IUPAC name is (3S,4aS,6aR,6bS,8R,8aS,11R,12S,12aR,14aS,14bR)-8a-(hydroxymethyl)-4,4,6a,6b,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picene-3,8-diol.

Molecular Properties

• Compound Name: (3S,4aS,6aR,6bS,8R,8aS,11R,12S,12aR,14aS,14bR)-8a-(hydroxymethyl)-4,4,6a,6b,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picene-3,8-diol
• PubChem CID: 162980053
• Molecular Formula: C30H50O3
• Molecular Weight: 458.73 g/mol
• Exact Mass: 458.38
• IUPAC Name: (3S,4aS,6aR,6bS,8R,8aS,11R,12S,12aR,14aS,14bR)-8a-(hydroxymethyl)-4,4,6a,6b,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picene-3,8-diol
• SMILES: C[C@H]1[C@H](C)CC[C@]2(CO)[C@H](O)C[C@]3(C)C(=CC[C@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@H]5CC[C@]43C)[C@@H]12
• InChI: InChI=1S/C30H50O3/c1-18-10-15-30(17-31)24(33)16-29(7)20(25(30)19(18)2)8-9-22-27(5)13-12-23(32)26(3,4)21(27)11-14-28(22,29)6/h8,18-19,21-25,31-33H,9-17H2,1-7H3/t18-,19+,21-,22+,23+,24-,25-,27+,28-,29-,30+/m1/s1
• InChIKey: IFEVAIDBZWSVBL-DGUYEAKYSA-N
• XLogP: 5.97
• TPSA: 60.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.73
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,4aS,6aR,6bS,8R,8aS,11R,12S,12aR,14aS,14bR)-8a-(hydroxymethyl)-4,4,6a,6b,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picene-3,8-diol?

The IUPAC name of (3S,4aS,6aR,6bS,8R,8aS,11R,12S,12aR,14aS,14bR)-8a-(hydroxymethyl)-4,4,6a,6b,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picene-3,8-diol (CID 162980053) is (3S,4aS,6aR,6bS,8R,8aS,11R,12S,12aR,14aS,14bR)-8a-(hydroxymethyl)-4,4,6a,6b,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picene-3,8-diol.

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

The canonical SMILES for (3S,4aS,6aR,6bS,8R,8aS,11R,12S,12aR,14aS,14bR)-8a-(hydroxymethyl)-4,4,6a,6b,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picene-3,8-diol is C[C@H]1[C@H](C)CC[C@]2(CO)[C@H](O)C[C@]3(C)C(=CC[C@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@H]5CC[C@]43C)[C@@H]12.

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

The InChIKey is IFEVAIDBZWSVBL-DGUYEAKYSA-N. The full InChI is InChI=1S/C30H50O3/c1-18-10-15-30(17-31)24(33)16-29(7)20(25(30)19(18)2)8-9-22-27(5)13-12-23(32)26(3,4)21(27)11-14-28(22,29)6/h8,18-19,21-25,31-33H,9-17H2,1-7H3/t18-,19+,21-,22+,23+,24-,25-,27+,28-,29-,30+/m1/s1.

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

(3S,4aS,6aR,6bS,8R,8aS,11R,12S,12aR,14aS,14bR)-8a-(hydroxymethyl)-4,4,6a,6b,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picene-3,8-diol has a molecular weight of 458.73 g/mol, XLogP of 5.97, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4aS,6aR,6bS,8R,8aS,11R,12S,12aR,14aS,14bR)-8a-(hydroxymethyl)-4,4,6a,6b,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picene-3,8-diol is sourced from PubChem (CID 162980053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).