(3S,4R,6aR,6bR,8aS,14bS)-8a-(hydroxymethyl)-4,6a,6b,14b-tetramethyl-12-prop-1-en-2-yl-1,2,3,4,4a,5,6,6a,7,8,9,10,11,12,12a,13,14,14a-octadecahydropicen-3-ol

C30H50O2 — CID 163521963

About (3S,4R,6aR,6bR,8aS,14bS)-8a-(hydroxymethyl)-4,6a,6b,14b-tetramethyl-12-prop-1-en-2-yl-1,2,3,4,4a,5,6,6a,7,8,9,10,11,12,12a,13,14,14a-octadecahydropicen-3-ol

(3S,4R,6aR,6bR,8aS,14bS)-8a-(hydroxymethyl)-4,6a,6b,14b-tetramethyl-12-prop-1-en-2-yl-1,2,3,4,4a,5,6,6a,7,8,9,10,11,12,12a,13,14,14a-octadecahydropicen-3-ol (PubChem CID 163521963) has the molecular formula C30H50O2 and a molecular weight of 442.73 g/mol. Its IUPAC name is (3S,4R,6aR,6bR,8aS,14bS)-8a-(hydroxymethyl)-4,6a,6b,14b-tetramethyl-12-prop-1-en-2-yl-1,2,3,4,4a,5,6,6a,7,8,9,10,11,12,12a,13,14,14a-octadecahydropicen-3-ol.

Molecular Properties

• Compound Name: (3S,4R,6aR,6bR,8aS,14bS)-8a-(hydroxymethyl)-4,6a,6b,14b-tetramethyl-12-prop-1-en-2-yl-1,2,3,4,4a,5,6,6a,7,8,9,10,11,12,12a,13,14,14a-octadecahydropicen-3-ol
• PubChem CID: 163521963
• Molecular Formula: C30H50O2
• Molecular Weight: 442.73 g/mol
• Exact Mass: 442.38
• IUPAC Name: (3S,4R,6aR,6bR,8aS,14bS)-8a-(hydroxymethyl)-4,6a,6b,14b-tetramethyl-12-prop-1-en-2-yl-1,2,3,4,4a,5,6,6a,7,8,9,10,11,12,12a,13,14,14a-octadecahydropicen-3-ol
• SMILES: C=C(C)C1CCC[C@]2(CO)CC[C@]3(C)C(CCC4[C@@]5(C)CC[C@H](O)[C@H](C)C5CC[C@]43C)C12
• InChI: InChI=1S/C30H50O2/c1-19(2)21-8-7-13-30(18-31)17-16-28(5)23(26(21)30)9-10-25-27(4)14-12-24(32)20(3)22(27)11-15-29(25,28)6/h20-26,31-32H,1,7-18H2,2-6H3/t20-,21?,22?,23?,24+,25?,26?,27+,28-,29-,30-/m1/s1
• InChIKey: DLOTUUQZLZLWFY-OSVGYWBOSA-N
• XLogP: 7.00
• TPSA: 40.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 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 (3S,4R,6aR,6bR,8aS,14bS)-8a-(hydroxymethyl)-4,6a,6b,14b-tetramethyl-12-prop-1-en-2-yl-1,2,3,4,4a,5,6,6a,7,8,9,10,11,12,12a,13,14,14a-octadecahydropicen-3-ol?

The IUPAC name of (3S,4R,6aR,6bR,8aS,14bS)-8a-(hydroxymethyl)-4,6a,6b,14b-tetramethyl-12-prop-1-en-2-yl-1,2,3,4,4a,5,6,6a,7,8,9,10,11,12,12a,13,14,14a-octadecahydropicen-3-ol (CID 163521963) is (3S,4R,6aR,6bR,8aS,14bS)-8a-(hydroxymethyl)-4,6a,6b,14b-tetramethyl-12-prop-1-en-2-yl-1,2,3,4,4a,5,6,6a,7,8,9,10,11,12,12a,13,14,14a-octadecahydropicen-3-ol.

What is the SMILES notation for (3S,4R,6aR,6bR,8aS,14bS)-8a-(hydroxymethyl)-4,6a,6b,14b-tetramethyl-12-prop-1-en-2-yl-1,2,3,4,4a,5,6,6a,7,8,9,10,11,12,12a,13,14,14a-octadecahydropicen-3-ol?

The canonical SMILES for (3S,4R,6aR,6bR,8aS,14bS)-8a-(hydroxymethyl)-4,6a,6b,14b-tetramethyl-12-prop-1-en-2-yl-1,2,3,4,4a,5,6,6a,7,8,9,10,11,12,12a,13,14,14a-octadecahydropicen-3-ol is C=C(C)C1CCC[C@]2(CO)CC[C@]3(C)C(CCC4[C@@]5(C)CC[C@H](O)[C@H](C)C5CC[C@]43C)C12.

What is the InChIKey of (3S,4R,6aR,6bR,8aS,14bS)-8a-(hydroxymethyl)-4,6a,6b,14b-tetramethyl-12-prop-1-en-2-yl-1,2,3,4,4a,5,6,6a,7,8,9,10,11,12,12a,13,14,14a-octadecahydropicen-3-ol?

The InChIKey is DLOTUUQZLZLWFY-OSVGYWBOSA-N. The full InChI is InChI=1S/C30H50O2/c1-19(2)21-8-7-13-30(18-31)17-16-28(5)23(26(21)30)9-10-25-27(4)14-12-24(32)20(3)22(27)11-15-29(25,28)6/h20-26,31-32H,1,7-18H2,2-6H3/t20-,21?,22?,23?,24+,25?,26?,27+,28-,29-,30-/m1/s1.

What are the key properties of (3S,4R,6aR,6bR,8aS,14bS)-8a-(hydroxymethyl)-4,6a,6b,14b-tetramethyl-12-prop-1-en-2-yl-1,2,3,4,4a,5,6,6a,7,8,9,10,11,12,12a,13,14,14a-octadecahydropicen-3-ol?

(3S,4R,6aR,6bR,8aS,14bS)-8a-(hydroxymethyl)-4,6a,6b,14b-tetramethyl-12-prop-1-en-2-yl-1,2,3,4,4a,5,6,6a,7,8,9,10,11,12,12a,13,14,14a-octadecahydropicen-3-ol has a molecular weight of 442.73 g/mol, XLogP of 7.00, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4R,6aR,6bR,8aS,14bS)-8a-(hydroxymethyl)-4,6a,6b,14b-tetramethyl-12-prop-1-en-2-yl-1,2,3,4,4a,5,6,6a,7,8,9,10,11,12,12a,13,14,14a-octadecahydropicen-3-ol is sourced from PubChem (CID 163521963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).