methyl (1R,9R,10S,11R,12S,20S)-11-acetyloxy-12-ethyl-4-[(12S)-16-ethyl-12-methoxycarbonyl-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8,15-pentaen-12-yl]-10-hydroxy-5-methoxy-8-methyl-14-oxa-8,17-diazahexacyclo[10.7.1.01,9.02,7.013,15.017,20]icosa-2,4,6-triene-10-carboxylate

C45H54N4O9 — CID 162345482

About methyl (1R,9R,10S,11R,12S,20S)-11-acetyloxy-12-ethyl-4-[(12S)-16-ethyl-12-methoxycarbonyl-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8,15-pentaen-12-yl]-10-hydroxy-5-methoxy-8-methyl-14-oxa-8,17-diazahexacyclo[10.7.1.01,9.02,7.013,15.017,20]icosa-2,4,6-triene-10-carboxylate

methyl (1R,9R,10S,11R,12S,20S)-11-acetyloxy-12-ethyl-4-[(12S)-16-ethyl-12-methoxycarbonyl-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8,15-pentaen-12-yl]-10-hydroxy-5-methoxy-8-methyl-14-oxa-8,17-diazahexacyclo[10.7.1.01,9.02,7.013,15.017,20]icosa-2,4,6-triene-10-carboxylate (PubChem CID 162345482) has the molecular formula C45H54N4O9 and a molecular weight of 794.95 g/mol. Its IUPAC name is methyl (1R,9R,10S,11R,12S,20S)-11-acetyloxy-12-ethyl-4-[(12S)-16-ethyl-12-methoxycarbonyl-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8,15-pentaen-12-yl]-10-hydroxy-5-methoxy-8-methyl-14-oxa-8,17-diazahexacyclo[10.7.1.01,9.02,7.013,15.017,20]icosa-2,4,6-triene-10-carboxylate.

Molecular Properties

• Compound Name: methyl (1R,9R,10S,11R,12S,20S)-11-acetyloxy-12-ethyl-4-[(12S)-16-ethyl-12-methoxycarbonyl-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8,15-pentaen-12-yl]-10-hydroxy-5-methoxy-8-methyl-14-oxa-8,17-diazahexacyclo[10.7.1.01,9.02,7.013,15.017,20]icosa-2,4,6-triene-10-carboxylate
• PubChem CID: 162345482
• Molecular Formula: C45H54N4O9
• Molecular Weight: 794.95 g/mol
• Exact Mass: 794.39
• IUPAC Name: methyl (1R,9R,10S,11R,12S,20S)-11-acetyloxy-12-ethyl-4-[(12S)-16-ethyl-12-methoxycarbonyl-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8,15-pentaen-12-yl]-10-hydroxy-5-methoxy-8-methyl-14-oxa-8,17-diazahexacyclo[10.7.1.01,9.02,7.013,15.017,20]icosa-2,4,6-triene-10-carboxylate
• SMILES: CCC1=CC2CN(C1)Cc1c([nH]c3ccccc13)[C@@](C(=O)OC)(c1cc3c(cc1OC)N(C)[C@H]1[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]4(CC)C5OC5CN5CC[C@]31[C@H]54)C2
• InChI: InChI=1S/C45H54N4O9/c1-8-25-16-26-19-44(40(51)55-6,35-28(22-48(20-25)21-26)27-12-10-11-13-31(27)46-35)30-17-29-32(18-33(30)54-5)47(4)38-43(29)14-15-49-23-34-36(58-34)42(9-2,37(43)49)39(57-24(3)50)45(38,53)41(52)56-7/h10-13,16-18,26,34,36-39,46,53H,8-9,14-15,19-23H2,1-7H3/t26?,34?,36?,37-,38-,39-,42-,43-,44+,45+/m1/s1
• InChIKey: SBYRRYHMEJLCGO-WHPSBFCSSA-N
• XLogP: 3.96
• TPSA: 146.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	794.95
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

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'}

Frequently Asked Questions

What is the IUPAC name of methyl (1R,9R,10S,11R,12S,20S)-11-acetyloxy-12-ethyl-4-[(12S)-16-ethyl-12-methoxycarbonyl-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8,15-pentaen-12-yl]-10-hydroxy-5-methoxy-8-methyl-14-oxa-8,17-diazahexacyclo[10.7.1.01,9.02,7.013,15.017,20]icosa-2,4,6-triene-10-carboxylate?

The IUPAC name of methyl (1R,9R,10S,11R,12S,20S)-11-acetyloxy-12-ethyl-4-[(12S)-16-ethyl-12-methoxycarbonyl-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8,15-pentaen-12-yl]-10-hydroxy-5-methoxy-8-methyl-14-oxa-8,17-diazahexacyclo[10.7.1.01,9.02,7.013,15.017,20]icosa-2,4,6-triene-10-carboxylate (CID 162345482) is methyl (1R,9R,10S,11R,12S,20S)-11-acetyloxy-12-ethyl-4-[(12S)-16-ethyl-12-methoxycarbonyl-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8,15-pentaen-12-yl]-10-hydroxy-5-methoxy-8-methyl-14-oxa-8,17-diazahexacyclo[10.7.1.01,9.02,7.013,15.017,20]icosa-2,4,6-triene-10-carboxylate.

What is the SMILES notation for methyl (1R,9R,10S,11R,12S,20S)-11-acetyloxy-12-ethyl-4-[(12S)-16-ethyl-12-methoxycarbonyl-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8,15-pentaen-12-yl]-10-hydroxy-5-methoxy-8-methyl-14-oxa-8,17-diazahexacyclo[10.7.1.01,9.02,7.013,15.017,20]icosa-2,4,6-triene-10-carboxylate?

The canonical SMILES for methyl (1R,9R,10S,11R,12S,20S)-11-acetyloxy-12-ethyl-4-[(12S)-16-ethyl-12-methoxycarbonyl-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8,15-pentaen-12-yl]-10-hydroxy-5-methoxy-8-methyl-14-oxa-8,17-diazahexacyclo[10.7.1.01,9.02,7.013,15.017,20]icosa-2,4,6-triene-10-carboxylate is CCC1=CC2CN(C1)Cc1c([nH]c3ccccc13)[C@@](C(=O)OC)(c1cc3c(cc1OC)N(C)[C@H]1[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]4(CC)C5OC5CN5CC[C@]31[C@H]54)C2.

What is the InChIKey of methyl (1R,9R,10S,11R,12S,20S)-11-acetyloxy-12-ethyl-4-[(12S)-16-ethyl-12-methoxycarbonyl-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8,15-pentaen-12-yl]-10-hydroxy-5-methoxy-8-methyl-14-oxa-8,17-diazahexacyclo[10.7.1.01,9.02,7.013,15.017,20]icosa-2,4,6-triene-10-carboxylate?

The InChIKey is SBYRRYHMEJLCGO-WHPSBFCSSA-N. The full InChI is InChI=1S/C45H54N4O9/c1-8-25-16-26-19-44(40(51)55-6,35-28(22-48(20-25)21-26)27-12-10-11-13-31(27)46-35)30-17-29-32(18-33(30)54-5)47(4)38-43(29)14-15-49-23-34-36(58-34)42(9-2,37(43)49)39(57-24(3)50)45(38,53)41(52)56-7/h10-13,16-18,26,34,36-39,46,53H,8-9,14-15,19-23H2,1-7H3/t26?,34?,36?,37-,38-,39-,42-,43-,44+,45+/m1/s1.

What are the key properties of methyl (1R,9R,10S,11R,12S,20S)-11-acetyloxy-12-ethyl-4-[(12S)-16-ethyl-12-methoxycarbonyl-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8,15-pentaen-12-yl]-10-hydroxy-5-methoxy-8-methyl-14-oxa-8,17-diazahexacyclo[10.7.1.01,9.02,7.013,15.017,20]icosa-2,4,6-triene-10-carboxylate?

methyl (1R,9R,10S,11R,12S,20S)-11-acetyloxy-12-ethyl-4-[(12S)-16-ethyl-12-methoxycarbonyl-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8,15-pentaen-12-yl]-10-hydroxy-5-methoxy-8-methyl-14-oxa-8,17-diazahexacyclo[10.7.1.01,9.02,7.013,15.017,20]icosa-2,4,6-triene-10-carboxylate has a molecular weight of 794.95 g/mol, XLogP of 3.96, 7 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (1R,9R,10S,11R,12S,20S)-11-acetyloxy-12-ethyl-4-[(12S)-16-ethyl-12-methoxycarbonyl-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8,15-pentaen-12-yl]-10-hydroxy-5-methoxy-8-methyl-14-oxa-8,17-diazahexacyclo[10.7.1.01,9.02,7.013,15.017,20]icosa-2,4,6-triene-10-carboxylate is sourced from PubChem (CID 162345482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).