3-[(15R,18S)-12-acetamido-31,32-dimethoxy-18-methoxycarbonyl-13,16-dioxo-14,17-diazapentacyclo[21.7.1.12,10.03,8.025,30]dotriaconta-1(31),2(32),3,5,7,9,23,25,27,29-decaen-15-yl]propyl-(diaminomethylidene)azanium;methyl (15R,18S)-12-acetamido-15-[3-[[amino-(chloroamino)methylidene]amino]propyl]-31,32-dimethoxy-13,16-dioxo-14,17-diazapentacyclo[21.7.1.12,10.03,8.025,30]dotriaconta-1(31),2(32),3,5,7,9,20,23,25,27,29-undecaene-18-carboxylate;chloride

C80H94Cl2N12O14 — CID 161318628

About 3-[(15R,18S)-12-acetamido-31,32-dimethoxy-18-methoxycarbonyl-13,16-dioxo-14,17-diazapentacyclo[21.7.1.12,10.03,8.025,30]dotriaconta-1(31),2(32),3,5,7,9,23,25,27,29-decaen-15-yl]propyl-(diaminomethylidene)azanium;methyl (15R,18S)-12-acetamido-15-[3-[[amino-(chloroamino)methylidene]amino]propyl]-31,32-dimethoxy-13,16-dioxo-14,17-diazapentacyclo[21.7.1.12,10.03,8.025,30]dotriaconta-1(31),2(32),3,5,7,9,20,23,25,27,29-undecaene-18-carboxylate;chloride

3-[(15R,18S)-12-acetamido-31,32-dimethoxy-18-methoxycarbonyl-13,16-dioxo-14,17-diazapentacyclo[21.7.1.12,10.03,8.025,30]dotriaconta-1(31),2(32),3,5,7,9,23,25,27,29-decaen-15-yl]propyl-(diaminomethylidene)azanium;methyl (15R,18S)-12-acetamido-15-[3-[[amino-(chloroamino)methylidene]amino]propyl]-31,32-dimethoxy-13,16-dioxo-14,17-diazapentacyclo[21.7.1.12,10.03,8.025,30]dotriaconta-1(31),2(32),3,5,7,9,20,23,25,27,29-undecaene-18-carboxylate;chloride (PubChem CID 161318628) has the molecular formula C80H94Cl2N12O14 and a molecular weight of 1518.61 g/mol. Its IUPAC name is 3-[(15R,18S)-12-acetamido-31,32-dimethoxy-18-methoxycarbonyl-13,16-dioxo-14,17-diazapentacyclo[21.7.1.12,10.03,8.025,30]dotriaconta-1(31),2(32),3,5,7,9,23,25,27,29-decaen-15-yl]propyl-(diaminomethylidene)azanium;methyl (15R,18S)-12-acetamido-15-[3-[[amino-(chloroamino)methylidene]amino]propyl]-31,32-dimethoxy-13,16-dioxo-14,17-diazapentacyclo[21.7.1.12,10.03,8.025,30]dotriaconta-1(31),2(32),3,5,7,9,20,23,25,27,29-undecaene-18-carboxylate;chloride.

Molecular Properties

• Compound Name: 3-[(15R,18S)-12-acetamido-31,32-dimethoxy-18-methoxycarbonyl-13,16-dioxo-14,17-diazapentacyclo[21.7.1.12,10.03,8.025,30]dotriaconta-1(31),2(32),3,5,7,9,23,25,27,29-decaen-15-yl]propyl-(diaminomethylidene)azanium;methyl (15R,18S)-12-acetamido-15-[3-[[amino-(chloroamino)methylidene]amino]propyl]-31,32-dimethoxy-13,16-dioxo-14,17-diazapentacyclo[21.7.1.12,10.03,8.025,30]dotriaconta-1(31),2(32),3,5,7,9,20,23,25,27,29-undecaene-18-carboxylate;chloride
• PubChem CID: 161318628
• Molecular Formula: C80H94Cl2N12O14
• Molecular Weight: 1518.61 g/mol
• Exact Mass: 1516.64
• IUPAC Name: 3-[(15R,18S)-12-acetamido-31,32-dimethoxy-18-methoxycarbonyl-13,16-dioxo-14,17-diazapentacyclo[21.7.1.12,10.03,8.025,30]dotriaconta-1(31),2(32),3,5,7,9,23,25,27,29-decaen-15-yl]propyl-(diaminomethylidene)azanium;methyl (15R,18S)-12-acetamido-15-[3-[[amino-(chloroamino)methylidene]amino]propyl]-31,32-dimethoxy-13,16-dioxo-14,17-diazapentacyclo[21.7.1.12,10.03,8.025,30]dotriaconta-1(31),2(32),3,5,7,9,20,23,25,27,29-undecaene-18-carboxylate;chloride
• SMILES: COC(=O)[C@@H]1CC=CCc2cc3ccccc3c(c2OC)-c2c(OC)c(cc3ccccc23)CC(NC(C)=O)C(=O)N[C@H](CCC/N=C(\N)NCl)C(=O)N1.COC(=O)[C@@H]1CCCCc2cc3ccccc3c(c2OC)-c2c(OC)c(cc3ccccc23)CC(NC(C)=O)C(=O)N[C@H](CCC[NH+]=C(N)N)C(=O)N1.[Cl-]
• InChI: InChI=1S/C40H45ClN6O7.C40H48N6O7.ClH/c1-23(48)44-32-22-27-21-25-13-6-9-16-29(25)34(36(27)53-3)33-28-15-8-5-12-24(28)20-26(35(33)52-2)14-7-10-17-31(39(51)54-4)46-37(49)30(45-38(32)50)18-11-19-43-40(42)47-41;1-23(47)44-32-22-27-21-25-13-6-9-16-29(25)34(36(27)52-3)33-28-15-8-5-12-24(28)20-26(35(33)51-2)14-7-10-17-31(39(50)53-4)46-37(48)30(45-38(32)49)18-11-19-43-40(41)42;/h5-10,12-13,15-16,20-21,30-32H,11,14,17-19,22H2,1-4H3,(H,44,48)(H,45,50)(H,46,49)(H3,42,43,47);5-6,8-9,12-13,15-16,20-21,30-32H,7,10-11,14,17-19,22H2,1-4H3,(H,44,47)(H,45,49)(H,46,48)(H4,41,42,43);1H/t2*30-,31+,32?;/m11./s1
• InChIKey: FWXOTFYGNPUDLA-HMJASFASSA-N
• XLogP: 2.94
• TPSA: 380.54 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 15
• Rotatable Bonds: 16
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1518.61
LogP ≤ 5	2.94
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(15R,18S)-12-acetamido-31,32-dimethoxy-18-methoxycarbonyl-13,16-dioxo-14,17-diazapentacyclo[21.7.1.12,10.03,8.025,30]dotriaconta-1(31),2(32),3,5,7,9,23,25,27,29-decaen-15-yl]propyl-(diaminomethylidene)azanium;methyl (15R,18S)-12-acetamido-15-[3-[[amino-(chloroamino)methylidene]amino]propyl]-31,32-dimethoxy-13,16-dioxo-14,17-diazapentacyclo[21.7.1.12,10.03,8.025,30]dotriaconta-1(31),2(32),3,5,7,9,20,23,25,27,29-undecaene-18-carboxylate;chloride?

The IUPAC name of 3-[(15R,18S)-12-acetamido-31,32-dimethoxy-18-methoxycarbonyl-13,16-dioxo-14,17-diazapentacyclo[21.7.1.12,10.03,8.025,30]dotriaconta-1(31),2(32),3,5,7,9,23,25,27,29-decaen-15-yl]propyl-(diaminomethylidene)azanium;methyl (15R,18S)-12-acetamido-15-[3-[[amino-(chloroamino)methylidene]amino]propyl]-31,32-dimethoxy-13,16-dioxo-14,17-diazapentacyclo[21.7.1.12,10.03,8.025,30]dotriaconta-1(31),2(32),3,5,7,9,20,23,25,27,29-undecaene-18-carboxylate;chloride (CID 161318628) is 3-[(15R,18S)-12-acetamido-31,32-dimethoxy-18-methoxycarbonyl-13,16-dioxo-14,17-diazapentacyclo[21.7.1.12,10.03,8.025,30]dotriaconta-1(31),2(32),3,5,7,9,23,25,27,29-decaen-15-yl]propyl-(diaminomethylidene)azanium;methyl (15R,18S)-12-acetamido-15-[3-[[amino-(chloroamino)methylidene]amino]propyl]-31,32-dimethoxy-13,16-dioxo-14,17-diazapentacyclo[21.7.1.12,10.03,8.025,30]dotriaconta-1(31),2(32),3,5,7,9,20,23,25,27,29-undecaene-18-carboxylate;chloride.

What is the SMILES notation for 3-[(15R,18S)-12-acetamido-31,32-dimethoxy-18-methoxycarbonyl-13,16-dioxo-14,17-diazapentacyclo[21.7.1.12,10.03,8.025,30]dotriaconta-1(31),2(32),3,5,7,9,23,25,27,29-decaen-15-yl]propyl-(diaminomethylidene)azanium;methyl (15R,18S)-12-acetamido-15-[3-[[amino-(chloroamino)methylidene]amino]propyl]-31,32-dimethoxy-13,16-dioxo-14,17-diazapentacyclo[21.7.1.12,10.03,8.025,30]dotriaconta-1(31),2(32),3,5,7,9,20,23,25,27,29-undecaene-18-carboxylate;chloride?

The canonical SMILES for 3-[(15R,18S)-12-acetamido-31,32-dimethoxy-18-methoxycarbonyl-13,16-dioxo-14,17-diazapentacyclo[21.7.1.12,10.03,8.025,30]dotriaconta-1(31),2(32),3,5,7,9,23,25,27,29-decaen-15-yl]propyl-(diaminomethylidene)azanium;methyl (15R,18S)-12-acetamido-15-[3-[[amino-(chloroamino)methylidene]amino]propyl]-31,32-dimethoxy-13,16-dioxo-14,17-diazapentacyclo[21.7.1.12,10.03,8.025,30]dotriaconta-1(31),2(32),3,5,7,9,20,23,25,27,29-undecaene-18-carboxylate;chloride is COC(=O)[C@@H]1CC=CCc2cc3ccccc3c(c2OC)-c2c(OC)c(cc3ccccc23)CC(NC(C)=O)C(=O)N[C@H](CCC/N=C(\N)NCl)C(=O)N1.COC(=O)[C@@H]1CCCCc2cc3ccccc3c(c2OC)-c2c(OC)c(cc3ccccc23)CC(NC(C)=O)C(=O)N[C@H](CCC[NH+]=C(N)N)C(=O)N1.[Cl-].

What is the InChIKey of 3-[(15R,18S)-12-acetamido-31,32-dimethoxy-18-methoxycarbonyl-13,16-dioxo-14,17-diazapentacyclo[21.7.1.12,10.03,8.025,30]dotriaconta-1(31),2(32),3,5,7,9,23,25,27,29-decaen-15-yl]propyl-(diaminomethylidene)azanium;methyl (15R,18S)-12-acetamido-15-[3-[[amino-(chloroamino)methylidene]amino]propyl]-31,32-dimethoxy-13,16-dioxo-14,17-diazapentacyclo[21.7.1.12,10.03,8.025,30]dotriaconta-1(31),2(32),3,5,7,9,20,23,25,27,29-undecaene-18-carboxylate;chloride?

The InChIKey is FWXOTFYGNPUDLA-HMJASFASSA-N. The full InChI is InChI=1S/C40H45ClN6O7.C40H48N6O7.ClH/c1-23(48)44-32-22-27-21-25-13-6-9-16-29(25)34(36(27)53-3)33-28-15-8-5-12-24(28)20-26(35(33)52-2)14-7-10-17-31(39(51)54-4)46-37(49)30(45-38(32)50)18-11-19-43-40(42)47-41;1-23(47)44-32-22-27-21-25-13-6-9-16-29(25)34(36(27)52-3)33-28-15-8-5-12-24(28)20-26(35(33)51-2)14-7-10-17-31(39(50)53-4)46-37(48)30(45-38(32)49)18-11-19-43-40(41)42;/h5-10,12-13,15-16,20-21,30-32H,11,14,17-19,22H2,1-4H3,(H,44,48)(H,45,50)(H,46,49)(H3,42,43,47);5-6,8-9,12-13,15-16,20-21,30-32H,7,10-11,14,17-19,22H2,1-4H3,(H,44,47)(H,45,49)(H,46,48)(H4,41,42,43);1H/t2*30-,31+,32?;/m11./s1.

What are the key properties of 3-[(15R,18S)-12-acetamido-31,32-dimethoxy-18-methoxycarbonyl-13,16-dioxo-14,17-diazapentacyclo[21.7.1.12,10.03,8.025,30]dotriaconta-1(31),2(32),3,5,7,9,23,25,27,29-decaen-15-yl]propyl-(diaminomethylidene)azanium;methyl (15R,18S)-12-acetamido-15-[3-[[amino-(chloroamino)methylidene]amino]propyl]-31,32-dimethoxy-13,16-dioxo-14,17-diazapentacyclo[21.7.1.12,10.03,8.025,30]dotriaconta-1(31),2(32),3,5,7,9,20,23,25,27,29-undecaene-18-carboxylate;chloride?

3-[(15R,18S)-12-acetamido-31,32-dimethoxy-18-methoxycarbonyl-13,16-dioxo-14,17-diazapentacyclo[21.7.1.12,10.03,8.025,30]dotriaconta-1(31),2(32),3,5,7,9,23,25,27,29-decaen-15-yl]propyl-(diaminomethylidene)azanium;methyl (15R,18S)-12-acetamido-15-[3-[[amino-(chloroamino)methylidene]amino]propyl]-31,32-dimethoxy-13,16-dioxo-14,17-diazapentacyclo[21.7.1.12,10.03,8.025,30]dotriaconta-1(31),2(32),3,5,7,9,20,23,25,27,29-undecaene-18-carboxylate;chloride has a molecular weight of 1518.61 g/mol, XLogP of 2.94, 16 rotatable bonds, 11 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(15R,18S)-12-acetamido-31,32-dimethoxy-18-methoxycarbonyl-13,16-dioxo-14,17-diazapentacyclo[21.7.1.12,10.03,8.025,30]dotriaconta-1(31),2(32),3,5,7,9,23,25,27,29-decaen-15-yl]propyl-(diaminomethylidene)azanium;methyl (15R,18S)-12-acetamido-15-[3-[[amino-(chloroamino)methylidene]amino]propyl]-31,32-dimethoxy-13,16-dioxo-14,17-diazapentacyclo[21.7.1.12,10.03,8.025,30]dotriaconta-1(31),2(32),3,5,7,9,20,23,25,27,29-undecaene-18-carboxylate;chloride is sourced from PubChem (CID 161318628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).