[4-[8,16-dimethoxy-17-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]oxy-7-(4-methylpentanoyloxy)-3-oxo-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18-octaen-12-yl]-2-methoxyphenyl] (2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate

C56H71N3O15 — CID 142859292

IUPAC[4-[8,16-dimethoxy-17-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]oxy-7-(4-methylpentanoyloxy)-3-oxo-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18-octaen-12-yl]-2-methoxyphenyl] (2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
SMILESCOc1cc2c(cc1OC(=O)CCC(C)C)oc(=O)c1c2c(-c2ccc(OC(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)c(OC)c2)c2n1CCc1cc(OC(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)c(OC)cc1-2
InChIInChI=1S/C56H71N3O15/c1-29(2)16-19-45(60)69-44-28-39-35(27-42(44)68-15)47-46(33-17-18-38(40(25-33)66-13)70-50(61)36(22-30(3)4)57-53(64)73-55(7,8)9)48-34-26-41(67-14)43(24-32(34)20-21-59(48)49(47)52(63)71-39)72-51(62)37(23-31(5)6)58-54(65)74-56(10,11)12/h17-18,24-31,36-37H,16,19-23H2,1-15H3,(H,57,64)(H,58,65)/t36-,37-/m0/s1
InChIKeyWCMBKUMPSZGKNQ-BCRBLDSWSA-N
MW1026.19 g/mol
LogP10.69
Rot. Bonds18

About [4-[8,16-dimethoxy-17-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]oxy-7-(4-methylpentanoyloxy)-3-oxo-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18-octaen-12-yl]-2-methoxyphenyl] (2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate

[4-[8,16-dimethoxy-17-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]oxy-7-(4-methylpentanoyloxy)-3-oxo-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18-octaen-12-yl]-2-methoxyphenyl] (2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate (PubChem CID 142859292) has the molecular formula C56H71N3O15 and a molecular weight of 1026.19 g/mol. Its IUPAC name is [4-[8,16-dimethoxy-17-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]oxy-7-(4-methylpentanoyloxy)-3-oxo-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18-octaen-12-yl]-2-methoxyphenyl] (2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate.

Molecular Properties

Compound Name[4-[8,16-dimethoxy-17-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]oxy-7-(4-methylpentanoyloxy)-3-oxo-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18-octaen-12-yl]-2-methoxyphenyl] (2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
PubChem CID142859292
Molecular FormulaC56H71N3O15
Molecular Weight1026.19 g/mol
Exact Mass1025.49
IUPAC Name[4-[8,16-dimethoxy-17-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]oxy-7-(4-methylpentanoyloxy)-3-oxo-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18-octaen-12-yl]-2-methoxyphenyl] (2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
SMILESCOc1cc2c(cc1OC(=O)CCC(C)C)oc(=O)c1c2c(-c2ccc(OC(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)c(OC)c2)c2n1CCc1cc(OC(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)c(OC)cc1-2
InChIInChI=1S/C56H71N3O15/c1-29(2)16-19-45(60)69-44-28-39-35(27-42(44)68-15)47-46(33-17-18-38(40(25-33)66-13)70-50(61)36(22-30(3)4)57-53(64)73-55(7,8)9)48-34-26-41(67-14)43(24-32(34)20-21-59(48)49(47)52(63)71-39)72-51(62)37(23-31(5)6)58-54(65)74-56(10,11)12/h17-18,24-31,36-37H,16,19-23H2,1-15H3,(H,57,64)(H,58,65)/t36-,37-/m0/s1
InChIKeyWCMBKUMPSZGKNQ-BCRBLDSWSA-N
XLogP10.69
TPSA218.39 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds18
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001026.19
LogP ≤ 510.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [4-[8,16-dimethoxy-17-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]oxy-7-(4-methylpentanoyloxy)-3-oxo-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18-octaen-12-yl]-2-methoxyphenyl] (2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[8,16-dimethoxy-17-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]oxy-7-(4-methylpentanoyloxy)-3-oxo-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18-octaen-12-yl]-2-methoxyphenyl] (2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
The IUPAC name of [4-[8,16-dimethoxy-17-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]oxy-7-(4-methylpentanoyloxy)-3-oxo-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18-octaen-12-yl]-2-methoxyphenyl] (2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate (CID 142859292) is [4-[8,16-dimethoxy-17-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]oxy-7-(4-methylpentanoyloxy)-3-oxo-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18-octaen-12-yl]-2-methoxyphenyl] (2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate.
What is the SMILES notation for [4-[8,16-dimethoxy-17-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]oxy-7-(4-methylpentanoyloxy)-3-oxo-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18-octaen-12-yl]-2-methoxyphenyl] (2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
The canonical SMILES for [4-[8,16-dimethoxy-17-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]oxy-7-(4-methylpentanoyloxy)-3-oxo-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18-octaen-12-yl]-2-methoxyphenyl] (2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate is COc1cc2c(cc1OC(=O)CCC(C)C)oc(=O)c1c2c(-c2ccc(OC(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)c(OC)c2)c2n1CCc1cc(OC(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)c(OC)cc1-2.
What is the InChIKey of [4-[8,16-dimethoxy-17-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]oxy-7-(4-methylpentanoyloxy)-3-oxo-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18-octaen-12-yl]-2-methoxyphenyl] (2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
The InChIKey is WCMBKUMPSZGKNQ-BCRBLDSWSA-N. The full InChI is InChI=1S/C56H71N3O15/c1-29(2)16-19-45(60)69-44-28-39-35(27-42(44)68-15)47-46(33-17-18-38(40(25-33)66-13)70-50(61)36(22-30(3)4)57-53(64)73-55(7,8)9)48-34-26-41(67-14)43(24-32(34)20-21-59(48)49(47)52(63)71-39)72-51(62)37(23-31(5)6)58-54(65)74-56(10,11)12/h17-18,24-31,36-37H,16,19-23H2,1-15H3,(H,57,64)(H,58,65)/t36-,37-/m0/s1.
What are the key properties of [4-[8,16-dimethoxy-17-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]oxy-7-(4-methylpentanoyloxy)-3-oxo-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18-octaen-12-yl]-2-methoxyphenyl] (2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
[4-[8,16-dimethoxy-17-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]oxy-7-(4-methylpentanoyloxy)-3-oxo-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18-octaen-12-yl]-2-methoxyphenyl] (2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate has a molecular weight of 1026.19 g/mol, XLogP of 10.69, 18 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[8,16-dimethoxy-17-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]oxy-7-(4-methylpentanoyloxy)-3-oxo-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18-octaen-12-yl]-2-methoxyphenyl] (2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate is sourced from PubChem (CID 142859292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).