methyl (2S,6S)-6-ethyl-2-[(1R,9R,10S,11R,12R,19R)-12-ethyl-10-[hydrazinyl(hydroxy)methyl]-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-6-hydroxy-8,18-diazatricyclo[9.7.0.012,17]octadeca-1(11),12,14,16-tetraene-2-carboxylate

C42H58N6O7 — CID 138644248

About methyl (2S,6S)-6-ethyl-2-[(1R,9R,10S,11R,12R,19R)-12-ethyl-10-[hydrazinyl(hydroxy)methyl]-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-6-hydroxy-8,18-diazatricyclo[9.7.0.012,17]octadeca-1(11),12,14,16-tetraene-2-carboxylate

methyl (2S,6S)-6-ethyl-2-[(1R,9R,10S,11R,12R,19R)-12-ethyl-10-[hydrazinyl(hydroxy)methyl]-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-6-hydroxy-8,18-diazatricyclo[9.7.0.012,17]octadeca-1(11),12,14,16-tetraene-2-carboxylate (PubChem CID 138644248) has the molecular formula C42H58N6O7 and a molecular weight of 758.96 g/mol. Its IUPAC name is methyl (2S,6S)-6-ethyl-2-[(1R,9R,10S,11R,12R,19R)-12-ethyl-10-[hydrazinyl(hydroxy)methyl]-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-6-hydroxy-8,18-diazatricyclo[9.7.0.012,17]octadeca-1(11),12,14,16-tetraene-2-carboxylate.

Molecular Properties

• Compound Name: methyl (2S,6S)-6-ethyl-2-[(1R,9R,10S,11R,12R,19R)-12-ethyl-10-[hydrazinyl(hydroxy)methyl]-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-6-hydroxy-8,18-diazatricyclo[9.7.0.012,17]octadeca-1(11),12,14,16-tetraene-2-carboxylate
• PubChem CID: 138644248
• Molecular Formula: C42H58N6O7
• Molecular Weight: 758.96 g/mol
• Exact Mass: 758.44
• IUPAC Name: methyl (2S,6S)-6-ethyl-2-[(1R,9R,10S,11R,12R,19R)-12-ethyl-10-[hydrazinyl(hydroxy)methyl]-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-6-hydroxy-8,18-diazatricyclo[9.7.0.012,17]octadeca-1(11),12,14,16-tetraene-2-carboxylate
• SMILES: CC[C@]1(O)CCC[C@](C(=O)OC)(c2cc3c(cc2OC)N(C)[C@@H]2[C@]34CCN3CC=C[C@@](CC)([C@@H](O)[C@]2(O)C(O)NN)[C@H]34)c2[nH]c3ccccc3c2CCNC1
• InChI: InChI=1S/C42H58N6O7/c1-6-38(52)15-10-17-40(37(51)55-5,32-26(14-19-44-24-38)25-12-8-9-13-29(25)45-32)28-22-27-30(23-31(28)54-4)47(3)34-41(27)18-21-48-20-11-16-39(7-2,33(41)48)35(49)42(34,53)36(50)46-43/h8-9,11-13,16,22-23,33-36,44-46,49-50,52-53H,6-7,10,14-15,17-21,24,43H2,1-5H3/t33-,34+,35+,36?,38-,39+,40-,41+,42-/m0/s1
• InChIKey: LUUGHJPFGRDMPY-VLQBTMPPSA-N
• XLogP: 2.08
• TPSA: 188.80 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	758.96
LogP ≤ 5	2.08
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (2S,6S)-6-ethyl-2-[(1R,9R,10S,11R,12R,19R)-12-ethyl-10-[hydrazinyl(hydroxy)methyl]-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-6-hydroxy-8,18-diazatricyclo[9.7.0.012,17]octadeca-1(11),12,14,16-tetraene-2-carboxylate?

The IUPAC name of methyl (2S,6S)-6-ethyl-2-[(1R,9R,10S,11R,12R,19R)-12-ethyl-10-[hydrazinyl(hydroxy)methyl]-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-6-hydroxy-8,18-diazatricyclo[9.7.0.012,17]octadeca-1(11),12,14,16-tetraene-2-carboxylate (CID 138644248) is methyl (2S,6S)-6-ethyl-2-[(1R,9R,10S,11R,12R,19R)-12-ethyl-10-[hydrazinyl(hydroxy)methyl]-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-6-hydroxy-8,18-diazatricyclo[9.7.0.012,17]octadeca-1(11),12,14,16-tetraene-2-carboxylate.

What is the SMILES notation for methyl (2S,6S)-6-ethyl-2-[(1R,9R,10S,11R,12R,19R)-12-ethyl-10-[hydrazinyl(hydroxy)methyl]-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-6-hydroxy-8,18-diazatricyclo[9.7.0.012,17]octadeca-1(11),12,14,16-tetraene-2-carboxylate?

The canonical SMILES for methyl (2S,6S)-6-ethyl-2-[(1R,9R,10S,11R,12R,19R)-12-ethyl-10-[hydrazinyl(hydroxy)methyl]-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-6-hydroxy-8,18-diazatricyclo[9.7.0.012,17]octadeca-1(11),12,14,16-tetraene-2-carboxylate is CC[C@]1(O)CCC[C@](C(=O)OC)(c2cc3c(cc2OC)N(C)[C@@H]2[C@]34CCN3CC=C[C@@](CC)([C@@H](O)[C@]2(O)C(O)NN)[C@H]34)c2[nH]c3ccccc3c2CCNC1.

What is the InChIKey of methyl (2S,6S)-6-ethyl-2-[(1R,9R,10S,11R,12R,19R)-12-ethyl-10-[hydrazinyl(hydroxy)methyl]-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-6-hydroxy-8,18-diazatricyclo[9.7.0.012,17]octadeca-1(11),12,14,16-tetraene-2-carboxylate?

The InChIKey is LUUGHJPFGRDMPY-VLQBTMPPSA-N. The full InChI is InChI=1S/C42H58N6O7/c1-6-38(52)15-10-17-40(37(51)55-5,32-26(14-19-44-24-38)25-12-8-9-13-29(25)45-32)28-22-27-30(23-31(28)54-4)47(3)34-41(27)18-21-48-20-11-16-39(7-2,33(41)48)35(49)42(34,53)36(50)46-43/h8-9,11-13,16,22-23,33-36,44-46,49-50,52-53H,6-7,10,14-15,17-21,24,43H2,1-5H3/t33-,34+,35+,36?,38-,39+,40-,41+,42-/m0/s1.

What are the key properties of methyl (2S,6S)-6-ethyl-2-[(1R,9R,10S,11R,12R,19R)-12-ethyl-10-[hydrazinyl(hydroxy)methyl]-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-6-hydroxy-8,18-diazatricyclo[9.7.0.012,17]octadeca-1(11),12,14,16-tetraene-2-carboxylate?

methyl (2S,6S)-6-ethyl-2-[(1R,9R,10S,11R,12R,19R)-12-ethyl-10-[hydrazinyl(hydroxy)methyl]-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-6-hydroxy-8,18-diazatricyclo[9.7.0.012,17]octadeca-1(11),12,14,16-tetraene-2-carboxylate has a molecular weight of 758.96 g/mol, XLogP of 2.08, 7 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S,6S)-6-ethyl-2-[(1R,9R,10S,11R,12R,19R)-12-ethyl-10-[hydrazinyl(hydroxy)methyl]-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-6-hydroxy-8,18-diazatricyclo[9.7.0.012,17]octadeca-1(11),12,14,16-tetraene-2-carboxylate is sourced from PubChem (CID 138644248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).