1-O-[[4-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-[[4-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl] 4-O-[2-[(1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] butanedioate

C77H101N7O19 — CID 139307767

About 1-O-[[4-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-[[4-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl] 4-O-[2-[(1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] butanedioate

1-O-[[4-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-[[4-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl] 4-O-[2-[(1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] butanedioate (PubChem CID 139307767) has the molecular formula C77H101N7O19 and a molecular weight of 1428.68 g/mol. Its IUPAC name is 1-O-[[4-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-[[4-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl] 4-O-[2-[(1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] butanedioate.

Molecular Properties

• Compound Name: 1-O-[[4-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-[[4-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl] 4-O-[2-[(1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] butanedioate
• PubChem CID: 139307767
• Molecular Formula: C77H101N7O19
• Molecular Weight: 1428.68 g/mol
• Exact Mass: 1427.72
• IUPAC Name: 1-O-[[4-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-[[4-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl] 4-O-[2-[(1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] butanedioate
• SMILES: CCCC1O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)COC(=O)CCC(=O)OCc2ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCOCCOCCOCCOCCNC(=O)CCC(=O)N3Cc4ccccc4/C=C\c4ccccc43)C(C)C)cc2)O1
• InChI: InChI=1S/C77H101N7O19/c1-6-12-69-102-63-44-58-57-25-22-54-43-56(85)30-32-75(54,4)70(57)61(86)45-76(58,5)77(63,103-69)62(87)48-101-68(92)29-28-67(91)100-47-50-18-23-55(24-19-50)81-72(93)59(16-11-33-80-74(78)95)82-73(94)71(49(2)3)83-65(89)31-35-96-37-39-98-41-42-99-40-38-97-36-34-79-64(88)26-27-66(90)84-46-53-15-8-7-13-51(53)20-21-52-14-9-10-17-60(52)84/h7-10,13-15,17-21,23-24,30,32,43,49,57-59,61,63,69-71,86H,6,11-12,16,22,25-29,31,33-42,44-48H2,1-5H3,(H,79,88)(H,81,93)(H,82,94)(H,83,89)(H3,78,80,95)/b21-20-/t57-,58-,59-,61-,63+,69?,70+,71-,75-,76-,77+/m0/s1
• InChIKey: CPTLUNATDAMGDM-NCMGWQCPSA-N
• XLogP: 6.87
• TPSA: 354.18 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 19
• Rotatable Bonds: 38
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1428.68
LogP ≤ 5	6.87
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-O-[[4-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-[[4-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl] 4-O-[2-[(1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] butanedioate?

The IUPAC name of 1-O-[[4-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-[[4-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl] 4-O-[2-[(1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] butanedioate (CID 139307767) is 1-O-[[4-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-[[4-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl] 4-O-[2-[(1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] butanedioate.

What is the SMILES notation for 1-O-[[4-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-[[4-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl] 4-O-[2-[(1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] butanedioate?

The canonical SMILES for 1-O-[[4-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-[[4-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl] 4-O-[2-[(1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] butanedioate is CCCC1O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)COC(=O)CCC(=O)OCc2ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCOCCOCCOCCOCCNC(=O)CCC(=O)N3Cc4ccccc4/C=C\c4ccccc43)C(C)C)cc2)O1.

What is the InChIKey of 1-O-[[4-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-[[4-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl] 4-O-[2-[(1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] butanedioate?

The InChIKey is CPTLUNATDAMGDM-NCMGWQCPSA-N. The full InChI is InChI=1S/C77H101N7O19/c1-6-12-69-102-63-44-58-57-25-22-54-43-56(85)30-32-75(54,4)70(57)61(86)45-76(58,5)77(63,103-69)62(87)48-101-68(92)29-28-67(91)100-47-50-18-23-55(24-19-50)81-72(93)59(16-11-33-80-74(78)95)82-73(94)71(49(2)3)83-65(89)31-35-96-37-39-98-41-42-99-40-38-97-36-34-79-64(88)26-27-66(90)84-46-53-15-8-7-13-51(53)20-21-52-14-9-10-17-60(52)84/h7-10,13-15,17-21,23-24,30,32,43,49,57-59,61,63,69-71,86H,6,11-12,16,22,25-29,31,33-42,44-48H2,1-5H3,(H,79,88)(H,81,93)(H,82,94)(H,83,89)(H3,78,80,95)/b21-20-/t57-,58-,59-,61-,63+,69?,70+,71-,75-,76-,77+/m0/s1.

What are the key properties of 1-O-[[4-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-[[4-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl] 4-O-[2-[(1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] butanedioate?

1-O-[[4-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-[[4-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl] 4-O-[2-[(1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] butanedioate has a molecular weight of 1428.68 g/mol, XLogP of 6.87, 38 rotatable bonds, 7 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-[[4-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-[[4-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl] 4-O-[2-[(1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] butanedioate is sourced from PubChem (CID 139307767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).