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

C45H54N4O6 — CID 58623690

About methyl (9S,10R,11S,12R,19R)-4-[(12S,14S)-12-acetyl-16-ethyl-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8,15-pentaen-12-yl]-11-acetyloxy-12-ethyl-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 (9S,10R,11S,12R,19R)-4-[(12S,14S)-12-acetyl-16-ethyl-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8,15-pentaen-12-yl]-11-acetyloxy-12-ethyl-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 58623690) has the molecular formula C45H54N4O6 and a molecular weight of 746.95 g/mol. Its IUPAC name is methyl (9S,10R,11S,12R,19R)-4-[(12S,14S)-12-acetyl-16-ethyl-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8,15-pentaen-12-yl]-11-acetyloxy-12-ethyl-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 (9S,10R,11S,12R,19R)-4-[(12S,14S)-12-acetyl-16-ethyl-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8,15-pentaen-12-yl]-11-acetyloxy-12-ethyl-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: 58623690
• Molecular Formula: C45H54N4O6
• Molecular Weight: 746.95 g/mol
• Exact Mass: 746.40
• IUPAC Name: methyl (9S,10R,11S,12R,19R)-4-[(12S,14S)-12-acetyl-16-ethyl-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8,15-pentaen-12-yl]-11-acetyloxy-12-ethyl-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]c3ccccc13)[C@@](C(C)=O)(c1cc3c(cc1OC)N(C)[C@H]1[C@@H](C(=O)OC)[C@H](OC(C)=O)[C@]4(CC)C=CCN5CCC31[C@@H]54)C2
• InChI: InChI=1S/C45H54N4O6/c1-8-28-19-29-22-45(26(3)50,38-31(25-48(23-28)24-29)30-13-10-11-14-34(30)46-38)33-20-32-35(21-36(33)53-6)47(5)39-37(41(52)54-7)40(55-27(4)51)43(9-2)15-12-17-49-18-16-44(32,39)42(43)49/h10-15,19-21,29,37,39-40,42,46H,8-9,16-18,22-25H2,1-7H3/t29-,37-,39+,40+,42+,43+,44?,45+/m1/s1
• InChIKey: JPLUGQKKIZXRFT-QAKVWETKSA-N
• XLogP: 6.05
• TPSA: 104.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	746.95
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (9S,10R,11S,12R,19R)-4-[(12S,14S)-12-acetyl-16-ethyl-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8,15-pentaen-12-yl]-11-acetyloxy-12-ethyl-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 (9S,10R,11S,12R,19R)-4-[(12S,14S)-12-acetyl-16-ethyl-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8,15-pentaen-12-yl]-11-acetyloxy-12-ethyl-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 58623690) is methyl (9S,10R,11S,12R,19R)-4-[(12S,14S)-12-acetyl-16-ethyl-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8,15-pentaen-12-yl]-11-acetyloxy-12-ethyl-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 (9S,10R,11S,12R,19R)-4-[(12S,14S)-12-acetyl-16-ethyl-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8,15-pentaen-12-yl]-11-acetyloxy-12-ethyl-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 (9S,10R,11S,12R,19R)-4-[(12S,14S)-12-acetyl-16-ethyl-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8,15-pentaen-12-yl]-11-acetyloxy-12-ethyl-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]c3ccccc13)[C@@](C(C)=O)(c1cc3c(cc1OC)N(C)[C@H]1[C@@H](C(=O)OC)[C@H](OC(C)=O)[C@]4(CC)C=CCN5CCC31[C@@H]54)C2.

What is the InChIKey of methyl (9S,10R,11S,12R,19R)-4-[(12S,14S)-12-acetyl-16-ethyl-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8,15-pentaen-12-yl]-11-acetyloxy-12-ethyl-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 JPLUGQKKIZXRFT-QAKVWETKSA-N. The full InChI is InChI=1S/C45H54N4O6/c1-8-28-19-29-22-45(26(3)50,38-31(25-48(23-28)24-29)30-13-10-11-14-34(30)46-38)33-20-32-35(21-36(33)53-6)47(5)39-37(41(52)54-7)40(55-27(4)51)43(9-2)15-12-17-49-18-16-44(32,39)42(43)49/h10-15,19-21,29,37,39-40,42,46H,8-9,16-18,22-25H2,1-7H3/t29-,37-,39+,40+,42+,43+,44?,45+/m1/s1.

What are the key properties of methyl (9S,10R,11S,12R,19R)-4-[(12S,14S)-12-acetyl-16-ethyl-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8,15-pentaen-12-yl]-11-acetyloxy-12-ethyl-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 (9S,10R,11S,12R,19R)-4-[(12S,14S)-12-acetyl-16-ethyl-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8,15-pentaen-12-yl]-11-acetyloxy-12-ethyl-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 746.95 g/mol, XLogP of 6.05, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (9S,10R,11S,12R,19R)-4-[(12S,14S)-12-acetyl-16-ethyl-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8,15-pentaen-12-yl]-11-acetyloxy-12-ethyl-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 58623690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).