methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-4-[(1R,10S,12S,14S,19S)-14-ethyl-14-hydroxy-10-methoxycarbonyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,8-tetraen-10-yl]-8-formyl-10-hydroxy-5-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate

C46H54N4O10 — CID 100953811

IUPACmethyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-4-[(1R,10S,12S,14S,19S)-14-ethyl-14-hydroxy-10-methoxycarbonyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,8-tetraen-10-yl]-8-formyl-10-hydroxy-5-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate
SMILESCC[C@]1(O)C[C@@H]2C[C@](C(=O)OC)(c3cc4c(cc3OC)N(C=O)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C3=Nc4ccccc4[C@@]34CCN(C1)[C@@H]24
InChIInChI=1S/C46H54N4O10/c1-7-41(55)22-27-23-45(39(53)58-5,35-43(15-19-49(24-41)34(27)43)28-12-9-10-13-31(28)47-35)30-20-29-32(21-33(30)57-4)50(25-51)37-44(29)16-18-48-17-11-14-42(8-2,36(44)48)38(60-26(3)52)46(37,56)40(54)59-6/h9-14,20-21,25,27,34,36-38,55-56H,7-8,15-19,22-24H2,1-6H3/t27-,34+,36+,37-,38-,41+,42-,43-,44-,45+,46+/m1/s1
InChIKeyFWCHYDZYHYJFEX-JUTALLSOSA-N
MW822.96 g/mol
LogP3.24
Rot. Bonds8

About methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-4-[(1R,10S,12S,14S,19S)-14-ethyl-14-hydroxy-10-methoxycarbonyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,8-tetraen-10-yl]-8-formyl-10-hydroxy-5-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate

methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-4-[(1R,10S,12S,14S,19S)-14-ethyl-14-hydroxy-10-methoxycarbonyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,8-tetraen-10-yl]-8-formyl-10-hydroxy-5-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate (PubChem CID 100953811) has the molecular formula C46H54N4O10 and a molecular weight of 822.96 g/mol. Its IUPAC name is methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-4-[(1R,10S,12S,14S,19S)-14-ethyl-14-hydroxy-10-methoxycarbonyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,8-tetraen-10-yl]-8-formyl-10-hydroxy-5-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate.

Molecular Properties

Compound Namemethyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-4-[(1R,10S,12S,14S,19S)-14-ethyl-14-hydroxy-10-methoxycarbonyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,8-tetraen-10-yl]-8-formyl-10-hydroxy-5-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate
PubChem CID100953811
Molecular FormulaC46H54N4O10
Molecular Weight822.96 g/mol
Exact Mass822.38
IUPAC Namemethyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-4-[(1R,10S,12S,14S,19S)-14-ethyl-14-hydroxy-10-methoxycarbonyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,8-tetraen-10-yl]-8-formyl-10-hydroxy-5-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate
SMILESCC[C@]1(O)C[C@@H]2C[C@](C(=O)OC)(c3cc4c(cc3OC)N(C=O)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C3=Nc4ccccc4[C@@]34CCN(C1)[C@@H]24
InChIInChI=1S/C46H54N4O10/c1-7-41(55)22-27-23-45(39(53)58-5,35-43(15-19-49(24-41)34(27)43)28-12-9-10-13-31(28)47-35)30-20-29-32(21-33(30)57-4)50(25-51)37-44(29)16-18-48-17-11-14-42(8-2,36(44)48)38(60-26(3)52)46(37,56)40(54)59-6/h9-14,20-21,25,27,34,36-38,55-56H,7-8,15-19,22-24H2,1-6H3/t27-,34+,36+,37-,38-,41+,42-,43-,44-,45+,46+/m1/s1
InChIKeyFWCHYDZYHYJFEX-JUTALLSOSA-N
XLogP3.24
TPSA167.74 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500822.96
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-4-[(1R,10S,12S,14S,19S)-14-ethyl-14-hydroxy-10-methoxycarbonyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,8-tetraen-10-yl]-8-formyl-10-hydroxy-5-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-4-[(1R,10S,12S,14S,19S)-14-ethyl-14-hydroxy-10-methoxycarbonyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,8-tetraen-10-yl]-8-formyl-10-hydroxy-5-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate?
The IUPAC name of methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-4-[(1R,10S,12S,14S,19S)-14-ethyl-14-hydroxy-10-methoxycarbonyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,8-tetraen-10-yl]-8-formyl-10-hydroxy-5-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate (CID 100953811) is methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-4-[(1R,10S,12S,14S,19S)-14-ethyl-14-hydroxy-10-methoxycarbonyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,8-tetraen-10-yl]-8-formyl-10-hydroxy-5-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate.
What is the SMILES notation for methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-4-[(1R,10S,12S,14S,19S)-14-ethyl-14-hydroxy-10-methoxycarbonyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,8-tetraen-10-yl]-8-formyl-10-hydroxy-5-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate?
The canonical SMILES for methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-4-[(1R,10S,12S,14S,19S)-14-ethyl-14-hydroxy-10-methoxycarbonyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,8-tetraen-10-yl]-8-formyl-10-hydroxy-5-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate is CC[C@]1(O)C[C@@H]2C[C@](C(=O)OC)(c3cc4c(cc3OC)N(C=O)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C3=Nc4ccccc4[C@@]34CCN(C1)[C@@H]24.
What is the InChIKey of methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-4-[(1R,10S,12S,14S,19S)-14-ethyl-14-hydroxy-10-methoxycarbonyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,8-tetraen-10-yl]-8-formyl-10-hydroxy-5-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate?
The InChIKey is FWCHYDZYHYJFEX-JUTALLSOSA-N. The full InChI is InChI=1S/C46H54N4O10/c1-7-41(55)22-27-23-45(39(53)58-5,35-43(15-19-49(24-41)34(27)43)28-12-9-10-13-31(28)47-35)30-20-29-32(21-33(30)57-4)50(25-51)37-44(29)16-18-48-17-11-14-42(8-2,36(44)48)38(60-26(3)52)46(37,56)40(54)59-6/h9-14,20-21,25,27,34,36-38,55-56H,7-8,15-19,22-24H2,1-6H3/t27-,34+,36+,37-,38-,41+,42-,43-,44-,45+,46+/m1/s1.
What are the key properties of methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-4-[(1R,10S,12S,14S,19S)-14-ethyl-14-hydroxy-10-methoxycarbonyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,8-tetraen-10-yl]-8-formyl-10-hydroxy-5-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate?
methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-4-[(1R,10S,12S,14S,19S)-14-ethyl-14-hydroxy-10-methoxycarbonyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,8-tetraen-10-yl]-8-formyl-10-hydroxy-5-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate has a molecular weight of 822.96 g/mol, XLogP of 3.24, 8 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-4-[(1R,10S,12S,14S,19S)-14-ethyl-14-hydroxy-10-methoxycarbonyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,8-tetraen-10-yl]-8-formyl-10-hydroxy-5-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate is sourced from PubChem (CID 100953811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).