1-O-[[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxohexyl]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

C59H78N4O15 — CID 167147471

IUPAC1-O-[[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxohexyl]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
SMILESCCCC1O[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(CC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](CC(=O)CCCCCN3C(=O)C=CC3=O)C(C)C)cc2)O1
InChIInChI=1S/C59H78N4O15/c1-6-11-53-77-48-31-43-41-19-18-38-29-40(65)24-25-57(38,4)54(41)46(67)32-58(43,5)59(48,78-53)47(68)34-76-52(72)23-22-51(71)75-33-37-16-14-36(15-17-37)28-45(66)44(13-10-26-61-56(60)74)62-55(73)42(35(2)3)30-39(64)12-8-7-9-27-63-49(69)20-21-50(63)70/h14-17,20-21,24-25,29,35,41-44,46,48,53-54,67H,6-13,18-19,22-23,26-28,30-34H2,1-5H3,(H,62,73)(H3,60,61,74)/t41-,42-,43-,44-,46-,48+,53?,54+,57-,58-,59+/m0/s1
InChIKeyUCISDVVDXSQXCN-ZPDTXUNBSA-N
MW1083.29 g/mol
LogP5.55
Rot. Bonds28

About 1-O-[[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxohexyl]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-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxohexyl]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 167147471) has the molecular formula C59H78N4O15 and a molecular weight of 1083.29 g/mol. Its IUPAC name is 1-O-[[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxohexyl]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 Name1-O-[[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxohexyl]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 CID167147471
Molecular FormulaC59H78N4O15
Molecular Weight1083.29 g/mol
Exact Mass1082.55
IUPAC Name1-O-[[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxohexyl]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
SMILESCCCC1O[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(CC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](CC(=O)CCCCCN3C(=O)C=CC3=O)C(C)C)cc2)O1
InChIInChI=1S/C59H78N4O15/c1-6-11-53-77-48-31-43-41-19-18-38-29-40(65)24-25-57(38,4)54(41)46(67)32-58(43,5)59(48,78-53)47(68)34-76-52(72)23-22-51(71)75-33-37-16-14-36(15-17-37)28-45(66)44(13-10-26-61-56(60)74)62-55(73)42(35(2)3)30-39(64)12-8-7-9-27-63-49(69)20-21-50(63)70/h14-17,20-21,24-25,29,35,41-44,46,48,53-54,67H,6-13,18-19,22-23,26-28,30-34H2,1-5H3,(H,62,73)(H3,60,61,74)/t41-,42-,43-,44-,46-,48+,53?,54+,57-,58-,59+/m0/s1
InChIKeyUCISDVVDXSQXCN-ZPDTXUNBSA-N
XLogP5.55
TPSA281.17 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds28
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001083.29
LogP ≤ 55.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 1-O-[[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxohexyl]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 with MolForge

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Related Compounds

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
[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] N-[2-[[4-[[(2S)-6-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]hexanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate
CID 139308082
[4-[[(2S)-2-[[(2S)-2-[6-(3-alumanylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl [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] carbonate
CID 163861807
[4-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-6-[(2-non-1-yn-3-yloxyacetyl)amino]hexanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl [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] carbonate
CID 167147411
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
[[4-[[(2R,6S)-2-[3-(carbamoylamino)propyl]-6,7-dimethyl-5-oxooctanoyl]amino]phenyl]methoxy-hydroxyphosphoryl] [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] hydrogen phosphate
CID 129027424
4-[2-[(1S,2S,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-oxoethoxy]-4-oxobutanoic acid
CID 142619848
[2-[(1S,4R,8S,9S,11S,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] 4-[[[4-[5-(carbamoylamino)pentanoylamino]phenyl]methoxycarbonylamino]methyl]benzoate
CID 139307983
[4-[(3S)-3-[[(2S)-6-[2-[2-[2-[2-[[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]methyl 3-[2-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-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-oxoethoxy]propanoate
CID 160555990
[2-(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] (E)-hexadec-9-enoate
CID 25015111
[2-[(4R,8S)-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] (Z)-hexadec-9-enoate
CID 59284455
[4-[[(2S)-5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[[2-[[2-[(4S)-4-[(1S,2S,4S,4aS,4bR,10aS)-4-hydroxy-1,2,4b-trimethyl-7-oxo-3,4,4a,9,10,10a-hexahydro-1H-phenanthren-2-yl]-2-propyl-1,3-dioxolan-4-yl]-2-oxoethoxy]carbonylamino]acetyl]amino]carbamate
CID 139308104

Frequently Asked Questions

What is the IUPAC name of 1-O-[[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxohexyl]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-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxohexyl]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 167147471) is 1-O-[[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxohexyl]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-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxohexyl]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-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxohexyl]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(CC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](CC(=O)CCCCCN3C(=O)C=CC3=O)C(C)C)cc2)O1.
What is the InChIKey of 1-O-[[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxohexyl]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 UCISDVVDXSQXCN-ZPDTXUNBSA-N. The full InChI is InChI=1S/C59H78N4O15/c1-6-11-53-77-48-31-43-41-19-18-38-29-40(65)24-25-57(38,4)54(41)46(67)32-58(43,5)59(48,78-53)47(68)34-76-52(72)23-22-51(71)75-33-37-16-14-36(15-17-37)28-45(66)44(13-10-26-61-56(60)74)62-55(73)42(35(2)3)30-39(64)12-8-7-9-27-63-49(69)20-21-50(63)70/h14-17,20-21,24-25,29,35,41-44,46,48,53-54,67H,6-13,18-19,22-23,26-28,30-34H2,1-5H3,(H,62,73)(H3,60,61,74)/t41-,42-,43-,44-,46-,48+,53?,54+,57-,58-,59+/m0/s1.
What are the key properties of 1-O-[[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxohexyl]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-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxohexyl]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 1083.29 g/mol, XLogP of 5.55, 28 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxohexyl]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 167147471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).