(2S)-3-[(10R,13R,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]-2-docosyl-2-[dodecanoyl(dodecyl)amino]pentanedioic acid

C78H143NO5 — CID 87968155

About (2S)-3-[(10R,13R,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]-2-docosyl-2-[dodecanoyl(dodecyl)amino]pentanedioic acid

(2S)-3-[(10R,13R,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]-2-docosyl-2-[dodecanoyl(dodecyl)amino]pentanedioic acid (PubChem CID 87968155) has the molecular formula C78H143NO5 and a molecular weight of 1175.00 g/mol. Its IUPAC name is (2S)-3-[(10R,13R,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]-2-docosyl-2-[dodecanoyl(dodecyl)amino]pentanedioic acid.

Molecular Properties

• Compound Name: (2S)-3-[(10R,13R,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]-2-docosyl-2-[dodecanoyl(dodecyl)amino]pentanedioic acid
• PubChem CID: 87968155
• Molecular Formula: C78H143NO5
• Molecular Weight: 1175.00 g/mol
• Exact Mass: 1174.10
• IUPAC Name: (2S)-3-[(10R,13R,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]-2-docosyl-2-[dodecanoyl(dodecyl)amino]pentanedioic acid
• SMILES: CCCCCCCCCCCCCCCCCCCCCC[C@@](C(=O)O)(C(CC(=O)O)C1CC[C@@]2(C)C(=CCC3C2CC[C@@]2(C)C3CC[C@@H]2[C@H](C)CCCC(C)C)C1)N(CCCCCCCCCCCC)C(=O)CCCCCCCCCCC
• InChI: InChI=1S/C78H143NO5/c1-9-12-15-18-21-24-26-27-28-29-30-31-32-33-34-35-37-40-43-46-58-78(75(83)84,79(61-47-44-41-38-25-22-19-16-13-10-2)73(80)51-45-42-39-36-23-20-17-14-11-3)72(63-74(81)82)66-56-59-76(7)67(62-66)52-53-68-70-55-54-69(65(6)50-48-49-64(4)5)77(70,8)60-57-71(68)76/h52,64-66,68-72H,9-51,53-63H2,1-8H3,(H,81,82)(H,83,84)/t65-,66?,68?,69-,70?,71?,72?,76+,77-,78+/m1/s1
• InChIKey: LXEBSKMWQQTYCF-XLHAXRLZSA-N
• XLogP: 24.44
• TPSA: 94.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 53
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1175.00
LogP ≤ 5	24.44
H-Bond Donors ≤ 5	2
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 (2S)-3-[(10R,13R,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]-2-docosyl-2-[dodecanoyl(dodecyl)amino]pentanedioic acid?

The IUPAC name of (2S)-3-[(10R,13R,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]-2-docosyl-2-[dodecanoyl(dodecyl)amino]pentanedioic acid (CID 87968155) is (2S)-3-[(10R,13R,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]-2-docosyl-2-[dodecanoyl(dodecyl)amino]pentanedioic acid.

What is the SMILES notation for (2S)-3-[(10R,13R,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]-2-docosyl-2-[dodecanoyl(dodecyl)amino]pentanedioic acid?

The canonical SMILES for (2S)-3-[(10R,13R,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]-2-docosyl-2-[dodecanoyl(dodecyl)amino]pentanedioic acid is CCCCCCCCCCCCCCCCCCCCCC[C@@](C(=O)O)(C(CC(=O)O)C1CC[C@@]2(C)C(=CCC3C2CC[C@@]2(C)C3CC[C@@H]2[C@H](C)CCCC(C)C)C1)N(CCCCCCCCCCCC)C(=O)CCCCCCCCCCC.

What is the InChIKey of (2S)-3-[(10R,13R,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]-2-docosyl-2-[dodecanoyl(dodecyl)amino]pentanedioic acid?

The InChIKey is LXEBSKMWQQTYCF-XLHAXRLZSA-N. The full InChI is InChI=1S/C78H143NO5/c1-9-12-15-18-21-24-26-27-28-29-30-31-32-33-34-35-37-40-43-46-58-78(75(83)84,79(61-47-44-41-38-25-22-19-16-13-10-2)73(80)51-45-42-39-36-23-20-17-14-11-3)72(63-74(81)82)66-56-59-76(7)67(62-66)52-53-68-70-55-54-69(65(6)50-48-49-64(4)5)77(70,8)60-57-71(68)76/h52,64-66,68-72H,9-51,53-63H2,1-8H3,(H,81,82)(H,83,84)/t65-,66?,68?,69-,70?,71?,72?,76+,77-,78+/m1/s1.

What are the key properties of (2S)-3-[(10R,13R,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]-2-docosyl-2-[dodecanoyl(dodecyl)amino]pentanedioic acid?

(2S)-3-[(10R,13R,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]-2-docosyl-2-[dodecanoyl(dodecyl)amino]pentanedioic acid has a molecular weight of 1175.00 g/mol, XLogP of 24.44, 53 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[(10R,13R,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]-2-docosyl-2-[dodecanoyl(dodecyl)amino]pentanedioic acid is sourced from PubChem (CID 87968155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).