1-(3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl)nonadecan-2-one

C49H86O — CID 162862664

About 1-(3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl)nonadecan-2-one

1-(3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl)nonadecan-2-one (PubChem CID 162862664) has the molecular formula C49H86O and a molecular weight of 691.23 g/mol. Its IUPAC name is 1-(3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl)nonadecan-2-one.

Molecular Properties

• Compound Name: 1-(3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl)nonadecan-2-one
• PubChem CID: 162862664
• Molecular Formula: C49H86O
• Molecular Weight: 691.23 g/mol
• Exact Mass: 690.67
• IUPAC Name: 1-(3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl)nonadecan-2-one
• SMILES: C=C(C)C1CCC2(C)CCC3(C)C(CCC4C5(C)CCC(CC(=O)CCCCCCCCCCCCCCCCC)C(C)(C)C5CCC43C)C12
• InChI: InChI=1S/C49H86O/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-39(50)36-38-28-32-47(7)42(45(38,4)5)30-33-49(9)43(47)27-26-41-44-40(37(2)3)29-31-46(44,6)34-35-48(41,49)8/h38,40-44H,2,10-36H2,1,3-9H3
• InChIKey: LKXWWKGCSBWYOE-UHFFFAOYSA-N
• XLogP: 15.50
• TPSA: 17.07 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 19
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	691.23
LogP ≤ 5	15.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

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 1-(3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl)nonadecan-2-one?

The IUPAC name of 1-(3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl)nonadecan-2-one (CID 162862664) is 1-(3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl)nonadecan-2-one.

What is the SMILES notation for 1-(3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl)nonadecan-2-one?

The canonical SMILES for 1-(3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl)nonadecan-2-one is C=C(C)C1CCC2(C)CCC3(C)C(CCC4C5(C)CCC(CC(=O)CCCCCCCCCCCCCCCCC)C(C)(C)C5CCC43C)C12.

What is the InChIKey of 1-(3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl)nonadecan-2-one?

The InChIKey is LKXWWKGCSBWYOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H86O/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-39(50)36-38-28-32-47(7)42(45(38,4)5)30-33-49(9)43(47)27-26-41-44-40(37(2)3)29-31-46(44,6)34-35-48(41,49)8/h38,40-44H,2,10-36H2,1,3-9H3.

What are the key properties of 1-(3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl)nonadecan-2-one?

1-(3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl)nonadecan-2-one has a molecular weight of 691.23 g/mol, XLogP of 15.50, 19 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl)nonadecan-2-one is sourced from PubChem (CID 162862664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).