dimethyl (1R,10R,11R,12S,19S)-12-ethyl-4-[(1R,15S,20R)-15-ethyl-10-methoxycarbonyl-14-oxa-8,17-diazahexacyclo[10.7.1.01,9.02,7.013,15.017,20]icosa-2,4,6,8-tetraen-10-yl]-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10,11-dicarboxylate

C46H54N4O9 — CID 102491297

IUPACdimethyl (1R,10R,11R,12S,19S)-12-ethyl-4-[(1R,15S,20R)-15-ethyl-10-methoxycarbonyl-14-oxa-8,17-diazahexacyclo[10.7.1.01,9.02,7.013,15.017,20]icosa-2,4,6,8-tetraen-10-yl]-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10,11-dicarboxylate
SMILESCC[C@]12CN3CC[C@@]45C(=Nc6ccccc64)C(C(=O)OC)(c4cc6c(cc4OC)N(C)C4[C@]67CCN6CC=C[C@@](CC)([C@@H](C(=O)OC)[C@]4(O)C(=O)OC)[C@H]67)CC(C1O2)[C@@H]35
InChIInChI=1S/C46H54N4O9/c1-8-41-15-12-18-49-19-17-44(37(41)49)27-21-28(31(55-4)22-30(27)48(3)38(44)46(54,40(53)58-7)32(41)35(51)56-5)45(39(52)57-6)23-25-33-43(26-13-10-11-14-29(26)47-36(43)45)16-20-50(33)24-42(9-2)34(25)59-42/h10-15,21-22,25,32-34,37-38,54H,8-9,16-20,23-24H2,1-7H3/t25?,32-,33-,34?,37+,38?,41+,42+,43-,44-,45?,46-/m1/s1
InChIKeyMLGXMZKCRYMKEY-HLYZYEEXSA-N
MW806.96 g/mol
LogP3.59
Rot. Bonds7

About dimethyl (1R,10R,11R,12S,19S)-12-ethyl-4-[(1R,15S,20R)-15-ethyl-10-methoxycarbonyl-14-oxa-8,17-diazahexacyclo[10.7.1.01,9.02,7.013,15.017,20]icosa-2,4,6,8-tetraen-10-yl]-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10,11-dicarboxylate

dimethyl (1R,10R,11R,12S,19S)-12-ethyl-4-[(1R,15S,20R)-15-ethyl-10-methoxycarbonyl-14-oxa-8,17-diazahexacyclo[10.7.1.01,9.02,7.013,15.017,20]icosa-2,4,6,8-tetraen-10-yl]-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10,11-dicarboxylate (PubChem CID 102491297) has the molecular formula C46H54N4O9 and a molecular weight of 806.96 g/mol. Its IUPAC name is dimethyl (1R,10R,11R,12S,19S)-12-ethyl-4-[(1R,15S,20R)-15-ethyl-10-methoxycarbonyl-14-oxa-8,17-diazahexacyclo[10.7.1.01,9.02,7.013,15.017,20]icosa-2,4,6,8-tetraen-10-yl]-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10,11-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1R,10R,11R,12S,19S)-12-ethyl-4-[(1R,15S,20R)-15-ethyl-10-methoxycarbonyl-14-oxa-8,17-diazahexacyclo[10.7.1.01,9.02,7.013,15.017,20]icosa-2,4,6,8-tetraen-10-yl]-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10,11-dicarboxylate
PubChem CID102491297
Molecular FormulaC46H54N4O9
Molecular Weight806.96 g/mol
Exact Mass806.39
IUPAC Namedimethyl (1R,10R,11R,12S,19S)-12-ethyl-4-[(1R,15S,20R)-15-ethyl-10-methoxycarbonyl-14-oxa-8,17-diazahexacyclo[10.7.1.01,9.02,7.013,15.017,20]icosa-2,4,6,8-tetraen-10-yl]-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10,11-dicarboxylate
SMILESCC[C@]12CN3CC[C@@]45C(=Nc6ccccc64)C(C(=O)OC)(c4cc6c(cc4OC)N(C)C4[C@]67CCN6CC=C[C@@](CC)([C@@H](C(=O)OC)[C@]4(O)C(=O)OC)[C@H]67)CC(C1O2)[C@@H]35
InChIInChI=1S/C46H54N4O9/c1-8-41-15-12-18-49-19-17-44(37(41)49)27-21-28(31(55-4)22-30(27)48(3)38(44)46(54,40(53)58-7)32(41)35(51)56-5)45(39(52)57-6)23-25-33-43(26-13-10-11-14-29(26)47-36(43)45)16-20-50(33)24-42(9-2)34(25)59-42/h10-15,21-22,25,32-34,37-38,54H,8-9,16-20,23-24H2,1-7H3/t25?,32-,33-,34?,37+,38?,41+,42+,43-,44-,45?,46-/m1/s1
InChIKeyMLGXMZKCRYMKEY-HLYZYEEXSA-N
XLogP3.59
TPSA142.97 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500806.96
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze dimethyl (1R,10R,11R,12S,19S)-12-ethyl-4-[(1R,15S,20R)-15-ethyl-10-methoxycarbonyl-14-oxa-8,17-diazahexacyclo[10.7.1.01,9.02,7.013,15.017,20]icosa-2,4,6,8-tetraen-10-yl]-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10,11-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of dimethyl (1R,10R,11R,12S,19S)-12-ethyl-4-[(1R,15S,20R)-15-ethyl-10-methoxycarbonyl-14-oxa-8,17-diazahexacyclo[10.7.1.01,9.02,7.013,15.017,20]icosa-2,4,6,8-tetraen-10-yl]-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10,11-dicarboxylate?
The IUPAC name of dimethyl (1R,10R,11R,12S,19S)-12-ethyl-4-[(1R,15S,20R)-15-ethyl-10-methoxycarbonyl-14-oxa-8,17-diazahexacyclo[10.7.1.01,9.02,7.013,15.017,20]icosa-2,4,6,8-tetraen-10-yl]-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10,11-dicarboxylate (CID 102491297) is dimethyl (1R,10R,11R,12S,19S)-12-ethyl-4-[(1R,15S,20R)-15-ethyl-10-methoxycarbonyl-14-oxa-8,17-diazahexacyclo[10.7.1.01,9.02,7.013,15.017,20]icosa-2,4,6,8-tetraen-10-yl]-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10,11-dicarboxylate.
What is the SMILES notation for dimethyl (1R,10R,11R,12S,19S)-12-ethyl-4-[(1R,15S,20R)-15-ethyl-10-methoxycarbonyl-14-oxa-8,17-diazahexacyclo[10.7.1.01,9.02,7.013,15.017,20]icosa-2,4,6,8-tetraen-10-yl]-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10,11-dicarboxylate?
The canonical SMILES for dimethyl (1R,10R,11R,12S,19S)-12-ethyl-4-[(1R,15S,20R)-15-ethyl-10-methoxycarbonyl-14-oxa-8,17-diazahexacyclo[10.7.1.01,9.02,7.013,15.017,20]icosa-2,4,6,8-tetraen-10-yl]-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10,11-dicarboxylate is CC[C@]12CN3CC[C@@]45C(=Nc6ccccc64)C(C(=O)OC)(c4cc6c(cc4OC)N(C)C4[C@]67CCN6CC=C[C@@](CC)([C@@H](C(=O)OC)[C@]4(O)C(=O)OC)[C@H]67)CC(C1O2)[C@@H]35.
What is the InChIKey of dimethyl (1R,10R,11R,12S,19S)-12-ethyl-4-[(1R,15S,20R)-15-ethyl-10-methoxycarbonyl-14-oxa-8,17-diazahexacyclo[10.7.1.01,9.02,7.013,15.017,20]icosa-2,4,6,8-tetraen-10-yl]-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10,11-dicarboxylate?
The InChIKey is MLGXMZKCRYMKEY-HLYZYEEXSA-N. The full InChI is InChI=1S/C46H54N4O9/c1-8-41-15-12-18-49-19-17-44(37(41)49)27-21-28(31(55-4)22-30(27)48(3)38(44)46(54,40(53)58-7)32(41)35(51)56-5)45(39(52)57-6)23-25-33-43(26-13-10-11-14-29(26)47-36(43)45)16-20-50(33)24-42(9-2)34(25)59-42/h10-15,21-22,25,32-34,37-38,54H,8-9,16-20,23-24H2,1-7H3/t25?,32-,33-,34?,37+,38?,41+,42+,43-,44-,45?,46-/m1/s1.
What are the key properties of dimethyl (1R,10R,11R,12S,19S)-12-ethyl-4-[(1R,15S,20R)-15-ethyl-10-methoxycarbonyl-14-oxa-8,17-diazahexacyclo[10.7.1.01,9.02,7.013,15.017,20]icosa-2,4,6,8-tetraen-10-yl]-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10,11-dicarboxylate?
dimethyl (1R,10R,11R,12S,19S)-12-ethyl-4-[(1R,15S,20R)-15-ethyl-10-methoxycarbonyl-14-oxa-8,17-diazahexacyclo[10.7.1.01,9.02,7.013,15.017,20]icosa-2,4,6,8-tetraen-10-yl]-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10,11-dicarboxylate has a molecular weight of 806.96 g/mol, XLogP of 3.59, 7 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1R,10R,11R,12S,19S)-12-ethyl-4-[(1R,15S,20R)-15-ethyl-10-methoxycarbonyl-14-oxa-8,17-diazahexacyclo[10.7.1.01,9.02,7.013,15.017,20]icosa-2,4,6,8-tetraen-10-yl]-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10,11-dicarboxylate is sourced from PubChem (CID 102491297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).