(3S,4R,6aR,6bS,8aR,9R,14bR)-4,6a,6b,8a,11,11,14b-heptamethyl-3-[(2-methylpropan-2-yl)oxy]-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,9-diol;ethane

C35H62O3 — CID 91369823

About (3S,4R,6aR,6bS,8aR,9R,14bR)-4,6a,6b,8a,11,11,14b-heptamethyl-3-[(2-methylpropan-2-yl)oxy]-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,9-diol;ethane

(3S,4R,6aR,6bS,8aR,9R,14bR)-4,6a,6b,8a,11,11,14b-heptamethyl-3-[(2-methylpropan-2-yl)oxy]-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,9-diol;ethane (PubChem CID 91369823) has the molecular formula C35H62O3 and a molecular weight of 530.88 g/mol. Its IUPAC name is (3S,4R,6aR,6bS,8aR,9R,14bR)-4,6a,6b,8a,11,11,14b-heptamethyl-3-[(2-methylpropan-2-yl)oxy]-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,9-diol;ethane.

Molecular Properties

• Compound Name: (3S,4R,6aR,6bS,8aR,9R,14bR)-4,6a,6b,8a,11,11,14b-heptamethyl-3-[(2-methylpropan-2-yl)oxy]-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,9-diol;ethane
• PubChem CID: 91369823
• Molecular Formula: C35H62O3
• Molecular Weight: 530.88 g/mol
• Exact Mass: 530.47
• IUPAC Name: (3S,4R,6aR,6bS,8aR,9R,14bR)-4,6a,6b,8a,11,11,14b-heptamethyl-3-[(2-methylpropan-2-yl)oxy]-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,9-diol;ethane
• SMILES: CC.CC1(C)CC2C3=CCC4[C@@]5(C)CC[C@H](OC(C)(C)C)[C@](C)(O)C5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C)[C@H](O)C1
• InChI: InChI=1S/C33H56O3.C2H6/c1-27(2,3)36-26-14-15-30(7)23-12-11-21-22-19-28(4,5)20-25(34)29(22,6)17-18-31(21,8)32(23,9)16-13-24(30)33(26,10)35;1-2/h11,22-26,34-35H,12-20H2,1-10H3;1-2H3/t22?,23?,24?,25-,26+,29-,30-,31-,32-,33-;/m1./s1
• InChIKey: BEOSYXVKYBLIRN-UHCKPWPXSA-N
• XLogP: 8.71
• TPSA: 49.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.88
LogP ≤ 5	8.71
H-Bond Donors ≤ 5	2
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,4R,6aR,6bS,8aR,9R,14bR)-4,6a,6b,8a,11,11,14b-heptamethyl-3-[(2-methylpropan-2-yl)oxy]-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,9-diol;ethane?

The IUPAC name of (3S,4R,6aR,6bS,8aR,9R,14bR)-4,6a,6b,8a,11,11,14b-heptamethyl-3-[(2-methylpropan-2-yl)oxy]-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,9-diol;ethane (CID 91369823) is (3S,4R,6aR,6bS,8aR,9R,14bR)-4,6a,6b,8a,11,11,14b-heptamethyl-3-[(2-methylpropan-2-yl)oxy]-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,9-diol;ethane.

What is the SMILES notation for (3S,4R,6aR,6bS,8aR,9R,14bR)-4,6a,6b,8a,11,11,14b-heptamethyl-3-[(2-methylpropan-2-yl)oxy]-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,9-diol;ethane?

The canonical SMILES for (3S,4R,6aR,6bS,8aR,9R,14bR)-4,6a,6b,8a,11,11,14b-heptamethyl-3-[(2-methylpropan-2-yl)oxy]-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,9-diol;ethane is CC.CC1(C)CC2C3=CCC4[C@@]5(C)CC[C@H](OC(C)(C)C)[C@](C)(O)C5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C)[C@H](O)C1.

What is the InChIKey of (3S,4R,6aR,6bS,8aR,9R,14bR)-4,6a,6b,8a,11,11,14b-heptamethyl-3-[(2-methylpropan-2-yl)oxy]-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,9-diol;ethane?

The InChIKey is BEOSYXVKYBLIRN-UHCKPWPXSA-N. The full InChI is InChI=1S/C33H56O3.C2H6/c1-27(2,3)36-26-14-15-30(7)23-12-11-21-22-19-28(4,5)20-25(34)29(22,6)17-18-31(21,8)32(23,9)16-13-24(30)33(26,10)35;1-2/h11,22-26,34-35H,12-20H2,1-10H3;1-2H3/t22?,23?,24?,25-,26+,29-,30-,31-,32-,33-;/m1./s1.

What are the key properties of (3S,4R,6aR,6bS,8aR,9R,14bR)-4,6a,6b,8a,11,11,14b-heptamethyl-3-[(2-methylpropan-2-yl)oxy]-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,9-diol;ethane?

(3S,4R,6aR,6bS,8aR,9R,14bR)-4,6a,6b,8a,11,11,14b-heptamethyl-3-[(2-methylpropan-2-yl)oxy]-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,9-diol;ethane has a molecular weight of 530.88 g/mol, XLogP of 8.71, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4R,6aR,6bS,8aR,9R,14bR)-4,6a,6b,8a,11,11,14b-heptamethyl-3-[(2-methylpropan-2-yl)oxy]-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,9-diol;ethane is sourced from PubChem (CID 91369823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).