18-[(10R,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]octadeca-9,11,13,15-tetraenoic acid

C45H72O2 — CID 91025151

About 18-[(10R,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]octadeca-9,11,13,15-tetraenoic acid

18-[(10R,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]octadeca-9,11,13,15-tetraenoic acid (PubChem CID 91025151) has the molecular formula C45H72O2 and a molecular weight of 645.07 g/mol. Its IUPAC name is 18-[(10R,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]octadeca-9,11,13,15-tetraenoic acid.

Molecular Properties

• Compound Name: 18-[(10R,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]octadeca-9,11,13,15-tetraenoic acid
• PubChem CID: 91025151
• Molecular Formula: C45H72O2
• Molecular Weight: 645.07 g/mol
• Exact Mass: 644.55
• IUPAC Name: 18-[(10R,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]octadeca-9,11,13,15-tetraenoic acid
• SMILES: CC(C)CCC[C@@H](C)[C@H]1CC[C@@H]2C3CC=C4CC(CCC=CC=CC=CC=CCCCCCCCC(=O)O)CC[C@]4(C)C3CC[C@@]21C
• InChI: InChI=1S/C45H72O2/c1-35(2)22-21-23-36(3)40-28-29-41-39-27-26-38-34-37(30-32-44(38,4)42(39)31-33-45(40,41)5)24-19-17-15-13-11-9-7-6-8-10-12-14-16-18-20-25-43(46)47/h6-9,11,13,15,17,26,35-37,39-42H,10,12,14,16,18-25,27-34H2,1-5H3,(H,46,47)/t36-,37?,39?,40-,41-,42?,44+,45-/m1/s1
• InChIKey: QXCRIJBTHGKRIZ-CGURLDHSSA-N
• XLogP: 13.46
• TPSA: 37.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 19
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.07
LogP ≤ 5	13.46
H-Bond Donors ≤ 5	1
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 18-[(10R,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]octadeca-9,11,13,15-tetraenoic acid?

The IUPAC name of 18-[(10R,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]octadeca-9,11,13,15-tetraenoic acid (CID 91025151) is 18-[(10R,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]octadeca-9,11,13,15-tetraenoic acid.

What is the SMILES notation for 18-[(10R,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]octadeca-9,11,13,15-tetraenoic acid?

The canonical SMILES for 18-[(10R,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]octadeca-9,11,13,15-tetraenoic acid is CC(C)CCC[C@@H](C)[C@H]1CC[C@@H]2C3CC=C4CC(CCC=CC=CC=CC=CCCCCCCCC(=O)O)CC[C@]4(C)C3CC[C@@]21C.

What is the InChIKey of 18-[(10R,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]octadeca-9,11,13,15-tetraenoic acid?

The InChIKey is QXCRIJBTHGKRIZ-CGURLDHSSA-N. The full InChI is InChI=1S/C45H72O2/c1-35(2)22-21-23-36(3)40-28-29-41-39-27-26-38-34-37(30-32-44(38,4)42(39)31-33-45(40,41)5)24-19-17-15-13-11-9-7-6-8-10-12-14-16-18-20-25-43(46)47/h6-9,11,13,15,17,26,35-37,39-42H,10,12,14,16,18-25,27-34H2,1-5H3,(H,46,47)/t36-,37?,39?,40-,41-,42?,44+,45-/m1/s1.

What are the key properties of 18-[(10R,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]octadeca-9,11,13,15-tetraenoic acid?

18-[(10R,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]octadeca-9,11,13,15-tetraenoic acid has a molecular weight of 645.07 g/mol, XLogP of 13.46, 19 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 18-[(10R,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]octadeca-9,11,13,15-tetraenoic acid is sourced from PubChem (CID 91025151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).