(10aR)-7-butyl-8-(hydroxymethyl)-1,1,4a,10a,10b-pentamethyl-2,3,4,4b,5,6,6a,7,8,9,10,11,12,12a-tetradecahydrochrysen-2-ol;prop-1-ene

C31H56O2 — CID 143591347

About (10aR)-7-butyl-8-(hydroxymethyl)-1,1,4a,10a,10b-pentamethyl-2,3,4,4b,5,6,6a,7,8,9,10,11,12,12a-tetradecahydrochrysen-2-ol;prop-1-ene

(10aR)-7-butyl-8-(hydroxymethyl)-1,1,4a,10a,10b-pentamethyl-2,3,4,4b,5,6,6a,7,8,9,10,11,12,12a-tetradecahydrochrysen-2-ol;prop-1-ene (PubChem CID 143591347) has the molecular formula C31H56O2 and a molecular weight of 460.79 g/mol. Its IUPAC name is (10aR)-7-butyl-8-(hydroxymethyl)-1,1,4a,10a,10b-pentamethyl-2,3,4,4b,5,6,6a,7,8,9,10,11,12,12a-tetradecahydrochrysen-2-ol;prop-1-ene.

Molecular Properties

• Compound Name: (10aR)-7-butyl-8-(hydroxymethyl)-1,1,4a,10a,10b-pentamethyl-2,3,4,4b,5,6,6a,7,8,9,10,11,12,12a-tetradecahydrochrysen-2-ol;prop-1-ene
• PubChem CID: 143591347
• Molecular Formula: C31H56O2
• Molecular Weight: 460.79 g/mol
• Exact Mass: 460.43
• IUPAC Name: (10aR)-7-butyl-8-(hydroxymethyl)-1,1,4a,10a,10b-pentamethyl-2,3,4,4b,5,6,6a,7,8,9,10,11,12,12a-tetradecahydrochrysen-2-ol;prop-1-ene
• SMILES: C=CC.CCCCC1C(CO)CC[C@]2(C)C1CCC1C3(C)CCC(O)C(C)(C)C3CCC12C
• InChI: InChI=1S/C28H50O2.C3H6/c1-7-8-9-20-19(18-29)12-16-27(5)21(20)10-11-23-26(4)15-14-24(30)25(2,3)22(26)13-17-28(23,27)6;1-3-2/h19-24,29-30H,7-18H2,1-6H3;3H,1H2,2H3/t19?,20?,21?,22?,23?,24?,26?,27-,28?;/m1./s1
• InChIKey: DIWPDZVAPNHAMA-YNUCOMHHSA-N
• XLogP: 8.02
• TPSA: 40.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.79
LogP ≤ 5	8.02
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 (10aR)-7-butyl-8-(hydroxymethyl)-1,1,4a,10a,10b-pentamethyl-2,3,4,4b,5,6,6a,7,8,9,10,11,12,12a-tetradecahydrochrysen-2-ol;prop-1-ene?

The IUPAC name of (10aR)-7-butyl-8-(hydroxymethyl)-1,1,4a,10a,10b-pentamethyl-2,3,4,4b,5,6,6a,7,8,9,10,11,12,12a-tetradecahydrochrysen-2-ol;prop-1-ene (CID 143591347) is (10aR)-7-butyl-8-(hydroxymethyl)-1,1,4a,10a,10b-pentamethyl-2,3,4,4b,5,6,6a,7,8,9,10,11,12,12a-tetradecahydrochrysen-2-ol;prop-1-ene.

What is the SMILES notation for (10aR)-7-butyl-8-(hydroxymethyl)-1,1,4a,10a,10b-pentamethyl-2,3,4,4b,5,6,6a,7,8,9,10,11,12,12a-tetradecahydrochrysen-2-ol;prop-1-ene?

The canonical SMILES for (10aR)-7-butyl-8-(hydroxymethyl)-1,1,4a,10a,10b-pentamethyl-2,3,4,4b,5,6,6a,7,8,9,10,11,12,12a-tetradecahydrochrysen-2-ol;prop-1-ene is C=CC.CCCCC1C(CO)CC[C@]2(C)C1CCC1C3(C)CCC(O)C(C)(C)C3CCC12C.

What is the InChIKey of (10aR)-7-butyl-8-(hydroxymethyl)-1,1,4a,10a,10b-pentamethyl-2,3,4,4b,5,6,6a,7,8,9,10,11,12,12a-tetradecahydrochrysen-2-ol;prop-1-ene?

The InChIKey is DIWPDZVAPNHAMA-YNUCOMHHSA-N. The full InChI is InChI=1S/C28H50O2.C3H6/c1-7-8-9-20-19(18-29)12-16-27(5)21(20)10-11-23-26(4)15-14-24(30)25(2,3)22(26)13-17-28(23,27)6;1-3-2/h19-24,29-30H,7-18H2,1-6H3;3H,1H2,2H3/t19?,20?,21?,22?,23?,24?,26?,27-,28?;/m1./s1.

What are the key properties of (10aR)-7-butyl-8-(hydroxymethyl)-1,1,4a,10a,10b-pentamethyl-2,3,4,4b,5,6,6a,7,8,9,10,11,12,12a-tetradecahydrochrysen-2-ol;prop-1-ene?

(10aR)-7-butyl-8-(hydroxymethyl)-1,1,4a,10a,10b-pentamethyl-2,3,4,4b,5,6,6a,7,8,9,10,11,12,12a-tetradecahydrochrysen-2-ol;prop-1-ene has a molecular weight of 460.79 g/mol, XLogP of 8.02, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (10aR)-7-butyl-8-(hydroxymethyl)-1,1,4a,10a,10b-pentamethyl-2,3,4,4b,5,6,6a,7,8,9,10,11,12,12a-tetradecahydrochrysen-2-ol;prop-1-ene is sourced from PubChem (CID 143591347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).