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

C30H50O3 — CID 102239528

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

(1R,3S,4R,4aR,6aR,6bS,8aR,12aR,14aS,14bR)-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-1,3-diol (PubChem CID 102239528) has the molecular formula C30H50O3 and a molecular weight of 458.73 g/mol. Its IUPAC name is (1R,3S,4R,4aR,6aR,6bS,8aR,12aR,14aS,14bR)-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-1,3-diol.

Molecular Properties

• Compound Name: (1R,3S,4R,4aR,6aR,6bS,8aR,12aR,14aS,14bR)-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-1,3-diol
• PubChem CID: 102239528
• Molecular Formula: C30H50O3
• Molecular Weight: 458.73 g/mol
• Exact Mass: 458.38
• IUPAC Name: (1R,3S,4R,4aR,6aR,6bS,8aR,12aR,14aS,14bR)-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-1,3-diol
• SMILES: CC1(C)CC[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)[C@H](O)C[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1
• InChI: InChI=1S/C30H50O3/c1-25(2)12-13-26(3)14-15-28(5)19(20(26)17-25)8-9-22-29(28,6)11-10-21-27(4,18-31)23(32)16-24(33)30(21,22)7/h8,20-24,31-33H,9-18H2,1-7H3/t20-,21-,22-,23-,24+,26+,27-,28+,29+,30-/m0/s1
• InChIKey: DJZUOESXJXKIPL-RVPQTLSYSA-N
• XLogP: 6.11
• 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	6.11
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 (1R,3S,4R,4aR,6aR,6bS,8aR,12aR,14aS,14bR)-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-1,3-diol?

The IUPAC name of (1R,3S,4R,4aR,6aR,6bS,8aR,12aR,14aS,14bR)-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-1,3-diol (CID 102239528) is (1R,3S,4R,4aR,6aR,6bS,8aR,12aR,14aS,14bR)-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-1,3-diol.

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

The canonical SMILES for (1R,3S,4R,4aR,6aR,6bS,8aR,12aR,14aS,14bR)-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-1,3-diol is CC1(C)CC[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)[C@H](O)C[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1.

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

The InChIKey is DJZUOESXJXKIPL-RVPQTLSYSA-N. The full InChI is InChI=1S/C30H50O3/c1-25(2)12-13-26(3)14-15-28(5)19(20(26)17-25)8-9-22-29(28,6)11-10-21-27(4,18-31)23(32)16-24(33)30(21,22)7/h8,20-24,31-33H,9-18H2,1-7H3/t20-,21-,22-,23-,24+,26+,27-,28+,29+,30-/m0/s1.

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

(1R,3S,4R,4aR,6aR,6bS,8aR,12aR,14aS,14bR)-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-1,3-diol has a molecular weight of 458.73 g/mol, XLogP of 6.11, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3S,4R,4aR,6aR,6bS,8aR,12aR,14aS,14bR)-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-1,3-diol is sourced from PubChem (CID 102239528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).