[4-[7-formyloxy-8,16-dimethoxy-17-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxy-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)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

C49H57N3O15 — CID 89126947

IUPAC[4-[7-formyloxy-8,16-dimethoxy-17-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxy-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)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCOc1cc2c(cc1OC=O)oc(=O)c1c2c(-c2ccc(OC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)c(OC)c2)c2n1CCc1cc(OC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)c(OC)cc1-2
InChIInChI=1S/C49H57N3O15/c1-24(2)39(50-46(57)66-48(5,6)7)43(54)63-30-15-14-27(19-32(30)59-11)37-38-29-21-33(60-12)35(62-23-53)22-31(29)64-45(56)42(38)52-17-16-26-18-36(34(61-13)20-28(26)41(37)52)65-44(55)40(25(3)4)51-47(58)67-49(8,9)10/h14-15,18-25,39-40H,16-17H2,1-13H3,(H,50,57)(H,51,58)/t39-,40-/m0/s1
InChIKeyBWXWQMQRLAVQAU-ZAQUEYBZSA-N
MW928.00 g/mol
LogP8.11
Rot. Bonds14

About [4-[7-formyloxy-8,16-dimethoxy-17-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxy-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)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

[4-[7-formyloxy-8,16-dimethoxy-17-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxy-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)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (PubChem CID 89126947) has the molecular formula C49H57N3O15 and a molecular weight of 928.00 g/mol. Its IUPAC name is [4-[7-formyloxy-8,16-dimethoxy-17-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxy-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)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.

Molecular Properties

Compound Name[4-[7-formyloxy-8,16-dimethoxy-17-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxy-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)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
PubChem CID89126947
Molecular FormulaC49H57N3O15
Molecular Weight928.00 g/mol
Exact Mass927.38
IUPAC Name[4-[7-formyloxy-8,16-dimethoxy-17-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxy-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)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCOc1cc2c(cc1OC=O)oc(=O)c1c2c(-c2ccc(OC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)c(OC)c2)c2n1CCc1cc(OC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)c(OC)cc1-2
InChIInChI=1S/C49H57N3O15/c1-24(2)39(50-46(57)66-48(5,6)7)43(54)63-30-15-14-27(19-32(30)59-11)37-38-29-21-33(60-12)35(62-23-53)22-31(29)64-45(56)42(38)52-17-16-26-18-36(34(61-13)20-28(26)41(37)52)65-44(55)40(25(3)4)51-47(58)67-49(8,9)10/h14-15,18-25,39-40H,16-17H2,1-13H3,(H,50,57)(H,51,58)/t39-,40-/m0/s1
InChIKeyBWXWQMQRLAVQAU-ZAQUEYBZSA-N
XLogP8.11
TPSA218.39 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds14
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500928.00
LogP ≤ 58.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze [4-[7-formyloxy-8,16-dimethoxy-17-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxy-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)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[7-formyloxy-8,16-dimethoxy-17-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxy-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)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The IUPAC name of [4-[7-formyloxy-8,16-dimethoxy-17-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxy-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)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (CID 89126947) is [4-[7-formyloxy-8,16-dimethoxy-17-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxy-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)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.
What is the SMILES notation for [4-[7-formyloxy-8,16-dimethoxy-17-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxy-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)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The canonical SMILES for [4-[7-formyloxy-8,16-dimethoxy-17-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxy-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)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is COc1cc2c(cc1OC=O)oc(=O)c1c2c(-c2ccc(OC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)c(OC)c2)c2n1CCc1cc(OC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)c(OC)cc1-2.
What is the InChIKey of [4-[7-formyloxy-8,16-dimethoxy-17-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxy-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)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The InChIKey is BWXWQMQRLAVQAU-ZAQUEYBZSA-N. The full InChI is InChI=1S/C49H57N3O15/c1-24(2)39(50-46(57)66-48(5,6)7)43(54)63-30-15-14-27(19-32(30)59-11)37-38-29-21-33(60-12)35(62-23-53)22-31(29)64-45(56)42(38)52-17-16-26-18-36(34(61-13)20-28(26)41(37)52)65-44(55)40(25(3)4)51-47(58)67-49(8,9)10/h14-15,18-25,39-40H,16-17H2,1-13H3,(H,50,57)(H,51,58)/t39-,40-/m0/s1.
What are the key properties of [4-[7-formyloxy-8,16-dimethoxy-17-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxy-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)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
[4-[7-formyloxy-8,16-dimethoxy-17-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxy-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)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate has a molecular weight of 928.00 g/mol, XLogP of 8.11, 14 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[7-formyloxy-8,16-dimethoxy-17-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxy-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)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is sourced from PubChem (CID 89126947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).