[17-(5,6-dimethylhept-3-en-2-yl)-5,6-dihydroxy-10,13-dimethyl-1,2,3,4,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] octadecanoate

C46H80O4 — CID 163065574

About [17-(5,6-dimethylhept-3-en-2-yl)-5,6-dihydroxy-10,13-dimethyl-1,2,3,4,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] octadecanoate

[17-(5,6-dimethylhept-3-en-2-yl)-5,6-dihydroxy-10,13-dimethyl-1,2,3,4,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] octadecanoate (PubChem CID 163065574) has the molecular formula C46H80O4 and a molecular weight of 697.14 g/mol. Its IUPAC name is [17-(5,6-dimethylhept-3-en-2-yl)-5,6-dihydroxy-10,13-dimethyl-1,2,3,4,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] octadecanoate.

Molecular Properties

• Compound Name: [17-(5,6-dimethylhept-3-en-2-yl)-5,6-dihydroxy-10,13-dimethyl-1,2,3,4,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] octadecanoate
• PubChem CID: 163065574
• Molecular Formula: C46H80O4
• Molecular Weight: 697.14 g/mol
• Exact Mass: 696.61
• IUPAC Name: [17-(5,6-dimethylhept-3-en-2-yl)-5,6-dihydroxy-10,13-dimethyl-1,2,3,4,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] octadecanoate
• SMILES: CCCCCCCCCCCCCCCCCC(=O)OC1CCC2(C)C3CCC4(C)C(CCC4C(C)C=CC(C)C(C)C)C3=CC(O)C2(O)C1
• InChI: InChI=1S/C46H80O4/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-43(48)50-37-28-31-45(7)41-29-30-44(6)39(36(5)25-24-35(4)34(2)3)26-27-40(44)38(41)32-42(47)46(45,49)33-37/h24-25,32,34-37,39-42,47,49H,8-23,26-31,33H2,1-7H3
• InChIKey: ACLTWGZKVIQUPD-UHFFFAOYSA-N
• XLogP: 12.31
• TPSA: 66.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 21
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	697.14
LogP ≤ 5	12.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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 [17-(5,6-dimethylhept-3-en-2-yl)-5,6-dihydroxy-10,13-dimethyl-1,2,3,4,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] octadecanoate?

The IUPAC name of [17-(5,6-dimethylhept-3-en-2-yl)-5,6-dihydroxy-10,13-dimethyl-1,2,3,4,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] octadecanoate (CID 163065574) is [17-(5,6-dimethylhept-3-en-2-yl)-5,6-dihydroxy-10,13-dimethyl-1,2,3,4,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] octadecanoate.

What is the SMILES notation for [17-(5,6-dimethylhept-3-en-2-yl)-5,6-dihydroxy-10,13-dimethyl-1,2,3,4,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] octadecanoate?

The canonical SMILES for [17-(5,6-dimethylhept-3-en-2-yl)-5,6-dihydroxy-10,13-dimethyl-1,2,3,4,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] octadecanoate is CCCCCCCCCCCCCCCCCC(=O)OC1CCC2(C)C3CCC4(C)C(CCC4C(C)C=CC(C)C(C)C)C3=CC(O)C2(O)C1.

What is the InChIKey of [17-(5,6-dimethylhept-3-en-2-yl)-5,6-dihydroxy-10,13-dimethyl-1,2,3,4,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] octadecanoate?

The InChIKey is ACLTWGZKVIQUPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H80O4/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-43(48)50-37-28-31-45(7)41-29-30-44(6)39(36(5)25-24-35(4)34(2)3)26-27-40(44)38(41)32-42(47)46(45,49)33-37/h24-25,32,34-37,39-42,47,49H,8-23,26-31,33H2,1-7H3.

What are the key properties of [17-(5,6-dimethylhept-3-en-2-yl)-5,6-dihydroxy-10,13-dimethyl-1,2,3,4,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] octadecanoate?

[17-(5,6-dimethylhept-3-en-2-yl)-5,6-dihydroxy-10,13-dimethyl-1,2,3,4,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] octadecanoate has a molecular weight of 697.14 g/mol, XLogP of 12.31, 21 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [17-(5,6-dimethylhept-3-en-2-yl)-5,6-dihydroxy-10,13-dimethyl-1,2,3,4,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] octadecanoate is sourced from PubChem (CID 163065574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).