[2-methoxy-4-[8,16,17-trimethoxy-7,18-bis[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyloxy]-3-oxo-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-12-yl]phenyl] 6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate

C62H80N4O18 — CID 58685430

IUPAC[2-methoxy-4-[8,16,17-trimethoxy-7,18-bis[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyloxy]-3-oxo-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-12-yl]phenyl] 6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
SMILESCOc1cc(-c2c3c4cc(OC)c(OC(=O)CCCCCNC(=O)OC(C)(C)C)cc4oc(=O)c3n3ccc4c(OC(=O)CCCCCNC(=O)OC(C)(C)C)c(OC)c(OC)cc4c23)ccc1OC(=O)CCCCCNC(=O)OC(C)(C)C
InChIInChI=1S/C62H80N4O18/c1-60(2,3)82-57(71)63-29-20-14-17-23-47(67)78-41-27-26-37(33-43(41)74-10)50-51-40-35-44(75-11)45(79-48(68)24-18-15-21-30-64-58(72)83-61(4,5)6)36-42(40)80-56(70)53(51)66-32-28-38-39(52(50)66)34-46(76-12)55(77-13)54(38)81-49(69)25-19-16-22-31-65-59(73)84-62(7,8)9/h26-28,32-36H,14-25,29-31H2,1-13H3,(H,63,71)(H,64,72)(H,65,73)
InChIKeyNIKWLKZHFNEUPY-UHFFFAOYSA-N
MW1169.33 g/mol
LogP12.02
Rot. Bonds26

About [2-methoxy-4-[8,16,17-trimethoxy-7,18-bis[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyloxy]-3-oxo-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-12-yl]phenyl] 6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate

[2-methoxy-4-[8,16,17-trimethoxy-7,18-bis[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyloxy]-3-oxo-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-12-yl]phenyl] 6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate (PubChem CID 58685430) has the molecular formula C62H80N4O18 and a molecular weight of 1169.33 g/mol. Its IUPAC name is [2-methoxy-4-[8,16,17-trimethoxy-7,18-bis[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyloxy]-3-oxo-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-12-yl]phenyl] 6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate.

Molecular Properties

Compound Name[2-methoxy-4-[8,16,17-trimethoxy-7,18-bis[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyloxy]-3-oxo-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-12-yl]phenyl] 6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
PubChem CID58685430
Molecular FormulaC62H80N4O18
Molecular Weight1169.33 g/mol
Exact Mass1168.55
IUPAC Name[2-methoxy-4-[8,16,17-trimethoxy-7,18-bis[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyloxy]-3-oxo-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-12-yl]phenyl] 6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
SMILESCOc1cc(-c2c3c4cc(OC)c(OC(=O)CCCCCNC(=O)OC(C)(C)C)cc4oc(=O)c3n3ccc4c(OC(=O)CCCCCNC(=O)OC(C)(C)C)c(OC)c(OC)cc4c23)ccc1OC(=O)CCCCCNC(=O)OC(C)(C)C
InChIInChI=1S/C62H80N4O18/c1-60(2,3)82-57(71)63-29-20-14-17-23-47(67)78-41-27-26-37(33-43(41)74-10)50-51-40-35-44(75-11)45(79-48(68)24-18-15-21-30-64-58(72)83-61(4,5)6)36-42(40)80-56(70)53(51)66-32-28-38-39(52(50)66)34-46(76-12)55(77-13)54(38)81-49(69)25-19-16-22-31-65-59(73)84-62(7,8)9/h26-28,32-36H,14-25,29-31H2,1-13H3,(H,63,71)(H,64,72)(H,65,73)
InChIKeyNIKWLKZHFNEUPY-UHFFFAOYSA-N
XLogP12.02
TPSA265.43 Ų
H-Bond Donors3
H-Bond Acceptors19
Rotatable Bonds26
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001169.33
LogP ≤ 512.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [2-methoxy-4-[8,16,17-trimethoxy-7,18-bis[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyloxy]-3-oxo-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-12-yl]phenyl] 6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate with MolForge

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Related Compounds

[2-methoxy-4-[8,16,17-trimethoxy-7,18-bis[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]oxy]-3-oxo-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-12-yl]phenyl] (2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 58685358
[4-[8,16-dimethoxy-7,17-di(octanoyloxy)-3-oxo-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-12-yl]-2-methoxyphenyl] octanoate
CID 58685471
[4-[7-[(2S)-2-amino-3-phenylpropanoyl]oxy-8,16,17-trimethoxy-3-oxo-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-12-yl]-2-methoxyphenyl] (2S)-2-amino-3-phenylpropanoate
CID 58685368
[4-[7-(2-aminoacetyl)oxy-17-(2-amino-3-phenylpropanoyl)oxy-8,16-dimethoxy-3-oxo-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-12-yl]-2-methoxyphenyl] 2-amino-3-phenylpropanoate
CID 142859205
8,16,17-trimethoxy-12-(3-methoxy-4-propan-2-yloxyphenyl)-7-propan-2-yloxy-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-3-one
CID 89126930
[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
12-(3,4-dimethoxyphenyl)-7-[3-(dimethylamino)propoxy]-8,16,17-trimethoxy-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-3-one
CID 163570733
12-(3,4-dimethoxyphenyl)-8,16,17-trimethoxy-7-phenylmethoxy-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-3-one
CID 10897402
7-amino-12-(4-amino-3-methoxyphenyl)-8,16,17-trimethoxy-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-3-one
CID 58685346
(6-chloro-4-methyl-2-oxochromen-7-yl) 6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 2041366
tert-butyl N-[8-methoxy-12-(3-methoxy-4-propan-2-yloxyphenyl)-3-oxo-7-propan-2-yloxy-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5(10),8,12,14(19),15,17,20-octaen-18-yl]carbamate
CID 142859241
[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

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-4-[8,16,17-trimethoxy-7,18-bis[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyloxy]-3-oxo-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-12-yl]phenyl] 6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?
The IUPAC name of [2-methoxy-4-[8,16,17-trimethoxy-7,18-bis[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyloxy]-3-oxo-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-12-yl]phenyl] 6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate (CID 58685430) is [2-methoxy-4-[8,16,17-trimethoxy-7,18-bis[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyloxy]-3-oxo-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-12-yl]phenyl] 6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate.
What is the SMILES notation for [2-methoxy-4-[8,16,17-trimethoxy-7,18-bis[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyloxy]-3-oxo-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-12-yl]phenyl] 6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?
The canonical SMILES for [2-methoxy-4-[8,16,17-trimethoxy-7,18-bis[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyloxy]-3-oxo-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-12-yl]phenyl] 6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate is COc1cc(-c2c3c4cc(OC)c(OC(=O)CCCCCNC(=O)OC(C)(C)C)cc4oc(=O)c3n3ccc4c(OC(=O)CCCCCNC(=O)OC(C)(C)C)c(OC)c(OC)cc4c23)ccc1OC(=O)CCCCCNC(=O)OC(C)(C)C.
What is the InChIKey of [2-methoxy-4-[8,16,17-trimethoxy-7,18-bis[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyloxy]-3-oxo-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-12-yl]phenyl] 6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?
The InChIKey is NIKWLKZHFNEUPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H80N4O18/c1-60(2,3)82-57(71)63-29-20-14-17-23-47(67)78-41-27-26-37(33-43(41)74-10)50-51-40-35-44(75-11)45(79-48(68)24-18-15-21-30-64-58(72)83-61(4,5)6)36-42(40)80-56(70)53(51)66-32-28-38-39(52(50)66)34-46(76-12)55(77-13)54(38)81-49(69)25-19-16-22-31-65-59(73)84-62(7,8)9/h26-28,32-36H,14-25,29-31H2,1-13H3,(H,63,71)(H,64,72)(H,65,73).
What are the key properties of [2-methoxy-4-[8,16,17-trimethoxy-7,18-bis[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyloxy]-3-oxo-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-12-yl]phenyl] 6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?
[2-methoxy-4-[8,16,17-trimethoxy-7,18-bis[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyloxy]-3-oxo-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-12-yl]phenyl] 6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate has a molecular weight of 1169.33 g/mol, XLogP of 12.02, 26 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-4-[8,16,17-trimethoxy-7,18-bis[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyloxy]-3-oxo-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-12-yl]phenyl] 6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate is sourced from PubChem (CID 58685430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).