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

C30H50O4 — CID 163190576

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

(2S,3R,4aR,6aR,6bS,7S,8aR,10S,12aR,14aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-2,3,7,10-tetrol (PubChem CID 163190576) has the molecular formula C30H50O4 and a molecular weight of 474.73 g/mol. Its IUPAC name is (2S,3R,4aR,6aR,6bS,7S,8aR,10S,12aR,14aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-2,3,7,10-tetrol.

Molecular Properties

• Compound Name: (2S,3R,4aR,6aR,6bS,7S,8aR,10S,12aR,14aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-2,3,7,10-tetrol
• PubChem CID: 163190576
• Molecular Formula: C30H50O4
• Molecular Weight: 474.73 g/mol
• Exact Mass: 474.37
• IUPAC Name: (2S,3R,4aR,6aR,6bS,7S,8aR,10S,12aR,14aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-2,3,7,10-tetrol
• SMILES: CC1(C)C[C@H]2C3=CC[C@@H]4[C@@]5(C)C[C@H](O)[C@H](O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)[C@@H](O)C[C@@]2(C)C[C@@H]1O
• InChI: InChI=1S/C30H50O4/c1-25(2)13-18-17-9-10-21-28(6)14-19(31)24(34)26(3,4)20(28)11-12-29(21,7)30(17,8)23(33)16-27(18,5)15-22(25)32/h9,18-24,31-34H,10-16H2,1-8H3/t18-,19-,20-,21+,22-,23-,24-,27+,28-,29+,30-/m0/s1
• InChIKey: VNFGCZMDJKHZSB-TWHQWURBSA-N
• XLogP: 5.08
• TPSA: 80.92 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.73
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4aR,6aR,6bS,7S,8aR,10S,12aR,14aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-2,3,7,10-tetrol?

The IUPAC name of (2S,3R,4aR,6aR,6bS,7S,8aR,10S,12aR,14aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-2,3,7,10-tetrol (CID 163190576) is (2S,3R,4aR,6aR,6bS,7S,8aR,10S,12aR,14aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-2,3,7,10-tetrol.

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

The canonical SMILES for (2S,3R,4aR,6aR,6bS,7S,8aR,10S,12aR,14aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-2,3,7,10-tetrol is CC1(C)C[C@H]2C3=CC[C@@H]4[C@@]5(C)C[C@H](O)[C@H](O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)[C@@H](O)C[C@@]2(C)C[C@@H]1O.

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

The InChIKey is VNFGCZMDJKHZSB-TWHQWURBSA-N. The full InChI is InChI=1S/C30H50O4/c1-25(2)13-18-17-9-10-21-28(6)14-19(31)24(34)26(3,4)20(28)11-12-29(21,7)30(17,8)23(33)16-27(18,5)15-22(25)32/h9,18-24,31-34H,10-16H2,1-8H3/t18-,19-,20-,21+,22-,23-,24-,27+,28-,29+,30-/m0/s1.

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

(2S,3R,4aR,6aR,6bS,7S,8aR,10S,12aR,14aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-2,3,7,10-tetrol has a molecular weight of 474.73 g/mol, XLogP of 5.08, 0 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4aR,6aR,6bS,7S,8aR,10S,12aR,14aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-2,3,7,10-tetrol is sourced from PubChem (CID 163190576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).