methyl (1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(12S,14S)-16-ethyl-12-methoxycarbonyl-6-methyl-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4(9),5,7,15-pentaen-12-yl]-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate

C44H54N4O7 — CID 70666483

About methyl (1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(12S,14S)-16-ethyl-12-methoxycarbonyl-6-methyl-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4(9),5,7,15-pentaen-12-yl]-10,11-dihydroxy-5-methoxy-8-methyl-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)-12-ethyl-4-[(12S,14S)-16-ethyl-12-methoxycarbonyl-6-methyl-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4(9),5,7,15-pentaen-12-yl]-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate (PubChem CID 70666483) has the molecular formula C44H54N4O7 and a molecular weight of 750.94 g/mol. Its IUPAC name is methyl (1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(12S,14S)-16-ethyl-12-methoxycarbonyl-6-methyl-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4(9),5,7,15-pentaen-12-yl]-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate.

Molecular Properties

• Compound Name: methyl (1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(12S,14S)-16-ethyl-12-methoxycarbonyl-6-methyl-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4(9),5,7,15-pentaen-12-yl]-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate
• PubChem CID: 70666483
• Molecular Formula: C44H54N4O7
• Molecular Weight: 750.94 g/mol
• Exact Mass: 750.40
• IUPAC Name: methyl (1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(12S,14S)-16-ethyl-12-methoxycarbonyl-6-methyl-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4(9),5,7,15-pentaen-12-yl]-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate
• SMILES: CCC1=C[C@H]2CN(C1)Cc1c([nH]c3ccc(C)cc13)[C@@](C(=O)OC)(c1cc3c(cc1OC)N(C)[C@H]1[C@@](O)(C(=O)OC)[C@H](O)[C@]4(CC)C=CCN5CC[C@]31[C@@H]54)C2
• InChI: InChI=1S/C44H54N4O7/c1-8-26-18-27-21-43(39(50)54-6,35-29(24-47(22-26)23-27)28-17-25(3)11-12-32(28)45-35)31-19-30-33(20-34(31)53-5)46(4)37-42(30)14-16-48-15-10-13-41(9-2,36(42)48)38(49)44(37,52)40(51)55-7/h10-13,17-20,27,36-38,45,49,52H,8-9,14-16,21-24H2,1-7H3/t27-,36+,37-,38-,41-,42-,43+,44+/m1/s1
• InChIKey: IVIOLSSSJAWPKO-FNMKRDDRSA-N
• XLogP: 4.49
• TPSA: 127.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	750.94
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(12S,14S)-16-ethyl-12-methoxycarbonyl-6-methyl-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4(9),5,7,15-pentaen-12-yl]-10,11-dihydroxy-5-methoxy-8-methyl-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)-12-ethyl-4-[(12S,14S)-16-ethyl-12-methoxycarbonyl-6-methyl-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4(9),5,7,15-pentaen-12-yl]-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate (CID 70666483) is methyl (1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(12S,14S)-16-ethyl-12-methoxycarbonyl-6-methyl-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4(9),5,7,15-pentaen-12-yl]-10,11-dihydroxy-5-methoxy-8-methyl-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)-12-ethyl-4-[(12S,14S)-16-ethyl-12-methoxycarbonyl-6-methyl-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4(9),5,7,15-pentaen-12-yl]-10,11-dihydroxy-5-methoxy-8-methyl-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)-12-ethyl-4-[(12S,14S)-16-ethyl-12-methoxycarbonyl-6-methyl-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4(9),5,7,15-pentaen-12-yl]-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate is CCC1=C[C@H]2CN(C1)Cc1c([nH]c3ccc(C)cc13)[C@@](C(=O)OC)(c1cc3c(cc1OC)N(C)[C@H]1[C@@](O)(C(=O)OC)[C@H](O)[C@]4(CC)C=CCN5CC[C@]31[C@@H]54)C2.

What is the InChIKey of methyl (1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(12S,14S)-16-ethyl-12-methoxycarbonyl-6-methyl-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4(9),5,7,15-pentaen-12-yl]-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate?

The InChIKey is IVIOLSSSJAWPKO-FNMKRDDRSA-N. The full InChI is InChI=1S/C44H54N4O7/c1-8-26-18-27-21-43(39(50)54-6,35-29(24-47(22-26)23-27)28-17-25(3)11-12-32(28)45-35)31-19-30-33(20-34(31)53-5)46(4)37-42(30)14-16-48-15-10-13-41(9-2,36(42)48)38(49)44(37,52)40(51)55-7/h10-13,17-20,27,36-38,45,49,52H,8-9,14-16,21-24H2,1-7H3/t27-,36+,37-,38-,41-,42-,43+,44+/m1/s1.

What are the key properties of methyl (1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(12S,14S)-16-ethyl-12-methoxycarbonyl-6-methyl-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4(9),5,7,15-pentaen-12-yl]-10,11-dihydroxy-5-methoxy-8-methyl-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)-12-ethyl-4-[(12S,14S)-16-ethyl-12-methoxycarbonyl-6-methyl-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4(9),5,7,15-pentaen-12-yl]-10,11-dihydroxy-5-methoxy-8-methyl-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 750.94 g/mol, XLogP of 4.49, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(12S,14S)-16-ethyl-12-methoxycarbonyl-6-methyl-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4(9),5,7,15-pentaen-12-yl]-10,11-dihydroxy-5-methoxy-8-methyl-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 70666483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).