(3a,5a,5b,8,8,11a,13a-heptamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl) 3-hydroxyoctadecanoate

C49H86O3 — CID 162817538

About (3a,5a,5b,8,8,11a,13a-heptamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl) 3-hydroxyoctadecanoate

(3a,5a,5b,8,8,11a,13a-heptamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl) 3-hydroxyoctadecanoate (PubChem CID 162817538) has the molecular formula C49H86O3 and a molecular weight of 723.22 g/mol. Its IUPAC name is (3a,5a,5b,8,8,11a,13a-heptamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl) 3-hydroxyoctadecanoate.

Molecular Properties

• Compound Name: (3a,5a,5b,8,8,11a,13a-heptamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl) 3-hydroxyoctadecanoate
• PubChem CID: 162817538
• Molecular Formula: C49H86O3
• Molecular Weight: 723.22 g/mol
• Exact Mass: 722.66
• IUPAC Name: (3a,5a,5b,8,8,11a,13a-heptamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl) 3-hydroxyoctadecanoate
• SMILES: C=C(C)C1CCC2(C)CCC3(C)C(C)(CCC4C5(C)CCC(OC(=O)CC(O)CCCCCCCCCCCCCCC)C(C)(C)C5CCC43C)C12
• InChI: InChI=1S/C49H86O3/c1-11-12-13-14-15-16-17-18-19-20-21-22-23-24-37(50)35-42(51)52-41-28-30-46(7)39(44(41,4)5)26-31-47(8)40(46)27-32-48(9)43-38(36(2)3)25-29-45(43,6)33-34-49(47,48)10/h37-41,43,50H,2,11-35H2,1,3-10H3
• InChIKey: MRFPQFVZJYNWQG-UHFFFAOYSA-N
• XLogP: 14.20
• TPSA: 46.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 18
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	723.22
LogP ≤ 5	14.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3a,5a,5b,8,8,11a,13a-heptamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl) 3-hydroxyoctadecanoate?

The IUPAC name of (3a,5a,5b,8,8,11a,13a-heptamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl) 3-hydroxyoctadecanoate (CID 162817538) is (3a,5a,5b,8,8,11a,13a-heptamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl) 3-hydroxyoctadecanoate.

What is the SMILES notation for (3a,5a,5b,8,8,11a,13a-heptamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl) 3-hydroxyoctadecanoate?

The canonical SMILES for (3a,5a,5b,8,8,11a,13a-heptamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl) 3-hydroxyoctadecanoate is C=C(C)C1CCC2(C)CCC3(C)C(C)(CCC4C5(C)CCC(OC(=O)CC(O)CCCCCCCCCCCCCCC)C(C)(C)C5CCC43C)C12.

What is the InChIKey of (3a,5a,5b,8,8,11a,13a-heptamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl) 3-hydroxyoctadecanoate?

The InChIKey is MRFPQFVZJYNWQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H86O3/c1-11-12-13-14-15-16-17-18-19-20-21-22-23-24-37(50)35-42(51)52-41-28-30-46(7)39(44(41,4)5)26-31-47(8)40(46)27-32-48(9)43-38(36(2)3)25-29-45(43,6)33-34-49(47,48)10/h37-41,43,50H,2,11-35H2,1,3-10H3.

What are the key properties of (3a,5a,5b,8,8,11a,13a-heptamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl) 3-hydroxyoctadecanoate?

(3a,5a,5b,8,8,11a,13a-heptamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl) 3-hydroxyoctadecanoate has a molecular weight of 723.22 g/mol, XLogP of 14.20, 18 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3a,5a,5b,8,8,11a,13a-heptamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl) 3-hydroxyoctadecanoate is sourced from PubChem (CID 162817538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).