methyl (1R,15S,17S,18S)-17-ethyl-6-[(2R,4S,5E,8S)-5-ethylidene-8-methoxycarbonyl-9-(methylamino)-18-azatetracyclo[9.7.0.04,7.012,17]octadeca-1(11),12,14,16-tetraen-2-yl]-7-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-4(9),5,7-triene-1-carboxylate

C44H56N4O5 — CID 163046018

About methyl (1R,15S,17S,18S)-17-ethyl-6-[(2R,4S,5E,8S)-5-ethylidene-8-methoxycarbonyl-9-(methylamino)-18-azatetracyclo[9.7.0.04,7.012,17]octadeca-1(11),12,14,16-tetraen-2-yl]-7-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-4(9),5,7-triene-1-carboxylate

methyl (1R,15S,17S,18S)-17-ethyl-6-[(2R,4S,5E,8S)-5-ethylidene-8-methoxycarbonyl-9-(methylamino)-18-azatetracyclo[9.7.0.04,7.012,17]octadeca-1(11),12,14,16-tetraen-2-yl]-7-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-4(9),5,7-triene-1-carboxylate (PubChem CID 163046018) has the molecular formula C44H56N4O5 and a molecular weight of 720.96 g/mol. Its IUPAC name is methyl (1R,15S,17S,18S)-17-ethyl-6-[(2R,4S,5E,8S)-5-ethylidene-8-methoxycarbonyl-9-(methylamino)-18-azatetracyclo[9.7.0.04,7.012,17]octadeca-1(11),12,14,16-tetraen-2-yl]-7-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-4(9),5,7-triene-1-carboxylate.

Molecular Properties

• Compound Name: methyl (1R,15S,17S,18S)-17-ethyl-6-[(2R,4S,5E,8S)-5-ethylidene-8-methoxycarbonyl-9-(methylamino)-18-azatetracyclo[9.7.0.04,7.012,17]octadeca-1(11),12,14,16-tetraen-2-yl]-7-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-4(9),5,7-triene-1-carboxylate
• PubChem CID: 163046018
• Molecular Formula: C44H56N4O5
• Molecular Weight: 720.96 g/mol
• Exact Mass: 720.43
• IUPAC Name: methyl (1R,15S,17S,18S)-17-ethyl-6-[(2R,4S,5E,8S)-5-ethylidene-8-methoxycarbonyl-9-(methylamino)-18-azatetracyclo[9.7.0.04,7.012,17]octadeca-1(11),12,14,16-tetraen-2-yl]-7-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-4(9),5,7-triene-1-carboxylate
• SMILES: C/C=C1\CC2[C@H](C(=O)OC)C(NC)Cc3c([nH]c4ccccc34)[C@@H](c3cc4c(cc3OC)C3CCN5C[C@H]6C[C@H](CC)[C@H]5[C@@](C(=O)OC)(C6)C3N4)C[C@H]12
• InChI: InChI=1S/C44H56N4O5/c1-7-24-16-31-28(24)17-32(39-33(26-11-9-10-12-34(26)46-39)19-36(45-3)38(31)42(49)52-5)30-18-35-29(20-37(30)51-4)27-13-14-48-22-23-15-25(8-2)41(48)44(21-23,40(27)47-35)43(50)53-6/h7,9-12,18,20,23,25,27-28,31-32,36,38,40-41,45-47H,8,13-17,19,21-22H2,1-6H3/b24-7+/t23-,25-,27?,28+,31?,32+,36?,38-,40?,41-,44+/m0/s1
• InChIKey: YASZRXHHZSXNQI-CQCLUFBESA-N
• XLogP: 6.78
• TPSA: 104.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	720.96
LogP ≤ 5	6.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (1R,15S,17S,18S)-17-ethyl-6-[(2R,4S,5E,8S)-5-ethylidene-8-methoxycarbonyl-9-(methylamino)-18-azatetracyclo[9.7.0.04,7.012,17]octadeca-1(11),12,14,16-tetraen-2-yl]-7-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-4(9),5,7-triene-1-carboxylate?

The IUPAC name of methyl (1R,15S,17S,18S)-17-ethyl-6-[(2R,4S,5E,8S)-5-ethylidene-8-methoxycarbonyl-9-(methylamino)-18-azatetracyclo[9.7.0.04,7.012,17]octadeca-1(11),12,14,16-tetraen-2-yl]-7-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-4(9),5,7-triene-1-carboxylate (CID 163046018) is methyl (1R,15S,17S,18S)-17-ethyl-6-[(2R,4S,5E,8S)-5-ethylidene-8-methoxycarbonyl-9-(methylamino)-18-azatetracyclo[9.7.0.04,7.012,17]octadeca-1(11),12,14,16-tetraen-2-yl]-7-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-4(9),5,7-triene-1-carboxylate.

What is the SMILES notation for methyl (1R,15S,17S,18S)-17-ethyl-6-[(2R,4S,5E,8S)-5-ethylidene-8-methoxycarbonyl-9-(methylamino)-18-azatetracyclo[9.7.0.04,7.012,17]octadeca-1(11),12,14,16-tetraen-2-yl]-7-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-4(9),5,7-triene-1-carboxylate?

The canonical SMILES for methyl (1R,15S,17S,18S)-17-ethyl-6-[(2R,4S,5E,8S)-5-ethylidene-8-methoxycarbonyl-9-(methylamino)-18-azatetracyclo[9.7.0.04,7.012,17]octadeca-1(11),12,14,16-tetraen-2-yl]-7-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-4(9),5,7-triene-1-carboxylate is C/C=C1\CC2[C@H](C(=O)OC)C(NC)Cc3c([nH]c4ccccc34)[C@@H](c3cc4c(cc3OC)C3CCN5C[C@H]6C[C@H](CC)[C@H]5[C@@](C(=O)OC)(C6)C3N4)C[C@H]12.

What is the InChIKey of methyl (1R,15S,17S,18S)-17-ethyl-6-[(2R,4S,5E,8S)-5-ethylidene-8-methoxycarbonyl-9-(methylamino)-18-azatetracyclo[9.7.0.04,7.012,17]octadeca-1(11),12,14,16-tetraen-2-yl]-7-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-4(9),5,7-triene-1-carboxylate?

The InChIKey is YASZRXHHZSXNQI-CQCLUFBESA-N. The full InChI is InChI=1S/C44H56N4O5/c1-7-24-16-31-28(24)17-32(39-33(26-11-9-10-12-34(26)46-39)19-36(45-3)38(31)42(49)52-5)30-18-35-29(20-37(30)51-4)27-13-14-48-22-23-15-25(8-2)41(48)44(21-23,40(27)47-35)43(50)53-6/h7,9-12,18,20,23,25,27-28,31-32,36,38,40-41,45-47H,8,13-17,19,21-22H2,1-6H3/b24-7+/t23-,25-,27?,28+,31?,32+,36?,38-,40?,41-,44+/m0/s1.

What are the key properties of methyl (1R,15S,17S,18S)-17-ethyl-6-[(2R,4S,5E,8S)-5-ethylidene-8-methoxycarbonyl-9-(methylamino)-18-azatetracyclo[9.7.0.04,7.012,17]octadeca-1(11),12,14,16-tetraen-2-yl]-7-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-4(9),5,7-triene-1-carboxylate?

methyl (1R,15S,17S,18S)-17-ethyl-6-[(2R,4S,5E,8S)-5-ethylidene-8-methoxycarbonyl-9-(methylamino)-18-azatetracyclo[9.7.0.04,7.012,17]octadeca-1(11),12,14,16-tetraen-2-yl]-7-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-4(9),5,7-triene-1-carboxylate has a molecular weight of 720.96 g/mol, XLogP of 6.78, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (1R,15S,17S,18S)-17-ethyl-6-[(2R,4S,5E,8S)-5-ethylidene-8-methoxycarbonyl-9-(methylamino)-18-azatetracyclo[9.7.0.04,7.012,17]octadeca-1(11),12,14,16-tetraen-2-yl]-7-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-4(9),5,7-triene-1-carboxylate is sourced from PubChem (CID 163046018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).