1-O-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl] 4-O-[2-[(1S,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

C57H78N6O15 — CID 139308753

About 1-O-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl] 4-O-[2-[(1S,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)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl] 4-O-[2-[(1S,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 139308753) has the molecular formula C57H78N6O15 and a molecular weight of 1087.28 g/mol. Its IUPAC name is 1-O-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl] 4-O-[2-[(1S,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)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl] 4-O-[2-[(1S,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: 139308753
• Molecular Formula: C57H78N6O15
• Molecular Weight: 1087.28 g/mol
• Exact Mass: 1086.55
• IUPAC Name: 1-O-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl] 4-O-[2-[(1S,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]2CC3[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)CCCCCN3C(=O)C=CC3O)C(C)C)cc2)O1
• InChI: InChI=1S/C57H78N6O15/c1-6-11-49-77-43-29-39-38-19-16-35-28-37(64)24-25-55(35,4)50(38)41(65)30-56(39,5)57(43,78-49)42(66)32-76-48(71)23-22-47(70)75-31-34-14-17-36(18-15-34)60-52(72)40(12-10-26-59-54(58)74)61-53(73)51(33(2)3)62-44(67)13-8-7-9-27-63-45(68)20-21-46(63)69/h14-15,17-18,20-21,24-25,28,33,38-41,43,45,49-51,65,68H,6-13,16,19,22-23,26-27,29-32H2,1-5H3,(H,60,72)(H,61,73)(H,62,67)(H3,58,59,74)/t38-,39?,40-,41-,43+,45?,49?,50+,51-,55-,56-,57+/m0/s1
• InChIKey: ONBLYOQHVDRGLA-RBMZAUCNSA-N
• XLogP: 4.08
• TPSA: 308.39 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 15
• Rotatable Bonds: 26
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1087.28
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-O-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl] 4-O-[2-[(1S,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)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl] 4-O-[2-[(1S,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 139308753) is 1-O-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl] 4-O-[2-[(1S,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)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl] 4-O-[2-[(1S,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)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl] 4-O-[2-[(1S,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]2CC3[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)CCCCCN3C(=O)C=CC3O)C(C)C)cc2)O1.

What is the InChIKey of 1-O-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl] 4-O-[2-[(1S,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 ONBLYOQHVDRGLA-RBMZAUCNSA-N. The full InChI is InChI=1S/C57H78N6O15/c1-6-11-49-77-43-29-39-38-19-16-35-28-37(64)24-25-55(35,4)50(38)41(65)30-56(39,5)57(43,78-49)42(66)32-76-48(71)23-22-47(70)75-31-34-14-17-36(18-15-34)60-52(72)40(12-10-26-59-54(58)74)61-53(73)51(33(2)3)62-44(67)13-8-7-9-27-63-45(68)20-21-46(63)69/h14-15,17-18,20-21,24-25,28,33,38-41,43,45,49-51,65,68H,6-13,16,19,22-23,26-27,29-32H2,1-5H3,(H,60,72)(H,61,73)(H,62,67)(H3,58,59,74)/t38-,39?,40-,41-,43+,45?,49?,50+,51-,55-,56-,57+/m0/s1.

What are the key properties of 1-O-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl] 4-O-[2-[(1S,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)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl] 4-O-[2-[(1S,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 1087.28 g/mol, XLogP of 4.08, 26 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl] 4-O-[2-[(1S,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 139308753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).