(1R,2S,3R,4aR,6aR,6aS,6bR,8aR,10S,12aR,14bS)-4a-(hydroxymethyl)-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-3,10-diol

C30H50O3 — CID 162991984

About (1R,2S,3R,4aR,6aR,6aS,6bR,8aR,10S,12aR,14bS)-4a-(hydroxymethyl)-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-3,10-diol

(1R,2S,3R,4aR,6aR,6aS,6bR,8aR,10S,12aR,14bS)-4a-(hydroxymethyl)-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-3,10-diol (PubChem CID 162991984) has the molecular formula C30H50O3 and a molecular weight of 458.73 g/mol. Its IUPAC name is (1R,2S,3R,4aR,6aR,6aS,6bR,8aR,10S,12aR,14bS)-4a-(hydroxymethyl)-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-3,10-diol.

Molecular Properties

• Compound Name: (1R,2S,3R,4aR,6aR,6aS,6bR,8aR,10S,12aR,14bS)-4a-(hydroxymethyl)-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-3,10-diol
• PubChem CID: 162991984
• Molecular Formula: C30H50O3
• Molecular Weight: 458.73 g/mol
• Exact Mass: 458.38
• IUPAC Name: (1R,2S,3R,4aR,6aR,6aS,6bR,8aR,10S,12aR,14bS)-4a-(hydroxymethyl)-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-3,10-diol
• SMILES: C[C@H]1[C@H](C)[C@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(CO)C[C@H]1O
• InChI: InChI=1S/C30H50O3/c1-18-19(2)25-20-8-9-23-27(5)12-11-24(33)26(3,4)22(27)10-13-29(23,7)28(20,6)14-15-30(25,17-31)16-21(18)32/h8,18-19,21-25,31-33H,9-17H2,1-7H3/t18-,19-,21+,22-,23+,24-,25-,27-,28+,29+,30-/m0/s1
• InChIKey: VZBMIWQZAPKFOV-HSHNGXRTSA-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 (1R,2S,3R,4aR,6aR,6aS,6bR,8aR,10S,12aR,14bS)-4a-(hydroxymethyl)-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-3,10-diol?

The IUPAC name of (1R,2S,3R,4aR,6aR,6aS,6bR,8aR,10S,12aR,14bS)-4a-(hydroxymethyl)-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-3,10-diol (CID 162991984) is (1R,2S,3R,4aR,6aR,6aS,6bR,8aR,10S,12aR,14bS)-4a-(hydroxymethyl)-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-3,10-diol.

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

The canonical SMILES for (1R,2S,3R,4aR,6aR,6aS,6bR,8aR,10S,12aR,14bS)-4a-(hydroxymethyl)-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-3,10-diol is C[C@H]1[C@H](C)[C@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(CO)C[C@H]1O.

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

The InChIKey is VZBMIWQZAPKFOV-HSHNGXRTSA-N. The full InChI is InChI=1S/C30H50O3/c1-18-19(2)25-20-8-9-23-27(5)12-11-24(33)26(3,4)22(27)10-13-29(23,7)28(20,6)14-15-30(25,17-31)16-21(18)32/h8,18-19,21-25,31-33H,9-17H2,1-7H3/t18-,19-,21+,22-,23+,24-,25-,27-,28+,29+,30-/m0/s1.

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

(1R,2S,3R,4aR,6aR,6aS,6bR,8aR,10S,12aR,14bS)-4a-(hydroxymethyl)-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-3,10-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 (1R,2S,3R,4aR,6aR,6aS,6bR,8aR,10S,12aR,14bS)-4a-(hydroxymethyl)-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-3,10-diol is sourced from PubChem (CID 162991984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).