2-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-6-[[(Z)-octadec-9-enoyl]amino]hexanoic acid

C48H84N2O6 — CID 118240993

About 2-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-6-[[(Z)-octadec-9-enoyl]amino]hexanoic acid

2-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-6-[[(Z)-octadec-9-enoyl]amino]hexanoic acid (PubChem CID 118240993) has the molecular formula C48H84N2O6 and a molecular weight of 785.21 g/mol. Its IUPAC name is 2-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-6-[[(Z)-octadec-9-enoyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: 2-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-6-[[(Z)-octadec-9-enoyl]amino]hexanoic acid
• PubChem CID: 118240993
• Molecular Formula: C48H84N2O6
• Molecular Weight: 785.21 g/mol
• Exact Mass: 784.63
• IUPAC Name: 2-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-6-[[(Z)-octadec-9-enoyl]amino]hexanoic acid
• SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)NCCCCC(NC(=O)CC[C@@H](C)C1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(=O)O
• InChI: InChI=1S/C48H84N2O6/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-43(53)49-32-21-20-22-41(46(55)56)50-44(54)27-24-35(2)38-25-26-39-45-40(29-31-48(38,39)4)47(3)30-28-37(51)33-36(47)34-42(45)52/h12-13,35-42,45,51-52H,5-11,14-34H2,1-4H3,(H,49,53)(H,50,54)(H,55,56)/b13-12-/t35-,36+,37-,38?,39+,40+,41?,42-,45+,47+,48-/m1/s1
• InChIKey: XCZPCCOPHWTFTQ-YNYQGCCFSA-N
• XLogP: 10.29
• TPSA: 135.96 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 26
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	785.21
LogP ≤ 5	10.29
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

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 2-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-6-[[(Z)-octadec-9-enoyl]amino]hexanoic acid?

The IUPAC name of 2-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-6-[[(Z)-octadec-9-enoyl]amino]hexanoic acid (CID 118240993) is 2-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-6-[[(Z)-octadec-9-enoyl]amino]hexanoic acid.

What is the SMILES notation for 2-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-6-[[(Z)-octadec-9-enoyl]amino]hexanoic acid?

The canonical SMILES for 2-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-6-[[(Z)-octadec-9-enoyl]amino]hexanoic acid is CCCCCCCC/C=C\CCCCCCCC(=O)NCCCCC(NC(=O)CC[C@@H](C)C1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(=O)O.

What is the InChIKey of 2-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-6-[[(Z)-octadec-9-enoyl]amino]hexanoic acid?

The InChIKey is XCZPCCOPHWTFTQ-YNYQGCCFSA-N. The full InChI is InChI=1S/C48H84N2O6/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-43(53)49-32-21-20-22-41(46(55)56)50-44(54)27-24-35(2)38-25-26-39-45-40(29-31-48(38,39)4)47(3)30-28-37(51)33-36(47)34-42(45)52/h12-13,35-42,45,51-52H,5-11,14-34H2,1-4H3,(H,49,53)(H,50,54)(H,55,56)/b13-12-/t35-,36+,37-,38?,39+,40+,41?,42-,45+,47+,48-/m1/s1.

What are the key properties of 2-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-6-[[(Z)-octadec-9-enoyl]amino]hexanoic acid?

2-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-6-[[(Z)-octadec-9-enoyl]amino]hexanoic acid has a molecular weight of 785.21 g/mol, XLogP of 10.29, 26 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-6-[[(Z)-octadec-9-enoyl]amino]hexanoic acid is sourced from PubChem (CID 118240993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).