(3R,4aR,6aR,6aR,6bR,8aR,12S,12aR,13S,14aR,14bR)-4,4,6a,6b,8a,12,14b-heptamethyl-11-methylidene-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydropicene-3,13-diol

C30H50O2 — CID 162917473

About (3R,4aR,6aR,6aR,6bR,8aR,12S,12aR,13S,14aR,14bR)-4,4,6a,6b,8a,12,14b-heptamethyl-11-methylidene-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydropicene-3,13-diol

(3R,4aR,6aR,6aR,6bR,8aR,12S,12aR,13S,14aR,14bR)-4,4,6a,6b,8a,12,14b-heptamethyl-11-methylidene-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydropicene-3,13-diol (PubChem CID 162917473) has the molecular formula C30H50O2 and a molecular weight of 442.73 g/mol. Its IUPAC name is (3R,4aR,6aR,6aR,6bR,8aR,12S,12aR,13S,14aR,14bR)-4,4,6a,6b,8a,12,14b-heptamethyl-11-methylidene-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydropicene-3,13-diol.

Molecular Properties

• Compound Name: (3R,4aR,6aR,6aR,6bR,8aR,12S,12aR,13S,14aR,14bR)-4,4,6a,6b,8a,12,14b-heptamethyl-11-methylidene-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydropicene-3,13-diol
• PubChem CID: 162917473
• Molecular Formula: C30H50O2
• Molecular Weight: 442.73 g/mol
• Exact Mass: 442.38
• IUPAC Name: (3R,4aR,6aR,6aR,6bR,8aR,12S,12aR,13S,14aR,14bR)-4,4,6a,6b,8a,12,14b-heptamethyl-11-methylidene-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydropicene-3,13-diol
• SMILES: C=C1CC[C@]2(C)CC[C@]3(C)[C@@H]([C@H]2[C@@H]1C)[C@@H](O)C[C@@H]1[C@@]2(C)CC[C@@H](O)C(C)(C)[C@@H]2CC[C@]13C
• InChI: InChI=1S/C30H50O2/c1-18-9-12-27(5)15-16-30(8)25(24(27)19(18)2)20(31)17-22-28(6)13-11-23(32)26(3,4)21(28)10-14-29(22,30)7/h19-25,31-32H,1,9-17H2,2-8H3/t19-,20+,21+,22-,23-,24-,25-,27-,28+,29-,30-/m1/s1
• InChIKey: ZUDRQVXNYKACMX-NDZHMWSGSA-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 (3R,4aR,6aR,6aR,6bR,8aR,12S,12aR,13S,14aR,14bR)-4,4,6a,6b,8a,12,14b-heptamethyl-11-methylidene-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydropicene-3,13-diol?

The IUPAC name of (3R,4aR,6aR,6aR,6bR,8aR,12S,12aR,13S,14aR,14bR)-4,4,6a,6b,8a,12,14b-heptamethyl-11-methylidene-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydropicene-3,13-diol (CID 162917473) is (3R,4aR,6aR,6aR,6bR,8aR,12S,12aR,13S,14aR,14bR)-4,4,6a,6b,8a,12,14b-heptamethyl-11-methylidene-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydropicene-3,13-diol.

What is the SMILES notation for (3R,4aR,6aR,6aR,6bR,8aR,12S,12aR,13S,14aR,14bR)-4,4,6a,6b,8a,12,14b-heptamethyl-11-methylidene-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydropicene-3,13-diol?

The canonical SMILES for (3R,4aR,6aR,6aR,6bR,8aR,12S,12aR,13S,14aR,14bR)-4,4,6a,6b,8a,12,14b-heptamethyl-11-methylidene-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydropicene-3,13-diol is C=C1CC[C@]2(C)CC[C@]3(C)[C@@H]([C@H]2[C@@H]1C)[C@@H](O)C[C@@H]1[C@@]2(C)CC[C@@H](O)C(C)(C)[C@@H]2CC[C@]13C.

What is the InChIKey of (3R,4aR,6aR,6aR,6bR,8aR,12S,12aR,13S,14aR,14bR)-4,4,6a,6b,8a,12,14b-heptamethyl-11-methylidene-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydropicene-3,13-diol?

The InChIKey is ZUDRQVXNYKACMX-NDZHMWSGSA-N. The full InChI is InChI=1S/C30H50O2/c1-18-9-12-27(5)15-16-30(8)25(24(27)19(18)2)20(31)17-22-28(6)13-11-23(32)26(3,4)21(28)10-14-29(22,30)7/h19-25,31-32H,1,9-17H2,2-8H3/t19-,20+,21+,22-,23-,24-,25-,27-,28+,29-,30-/m1/s1.

What are the key properties of (3R,4aR,6aR,6aR,6bR,8aR,12S,12aR,13S,14aR,14bR)-4,4,6a,6b,8a,12,14b-heptamethyl-11-methylidene-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydropicene-3,13-diol?

(3R,4aR,6aR,6aR,6bR,8aR,12S,12aR,13S,14aR,14bR)-4,4,6a,6b,8a,12,14b-heptamethyl-11-methylidene-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydropicene-3,13-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 (3R,4aR,6aR,6aR,6bR,8aR,12S,12aR,13S,14aR,14bR)-4,4,6a,6b,8a,12,14b-heptamethyl-11-methylidene-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydropicene-3,13-diol is sourced from PubChem (CID 162917473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).