benzoyl (1R,15S)-17-ethyl-7-hydroxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-3-carboxylate;benzoyl (1R,15S)-17-ethyl-7-methoxycarbonyloxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-3-carboxylate;carbonochloridoyl benzoate;(1R,15S)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol;(1R,15S)-17-ethyl-7-methyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene;methyl carbonochloridate

C105H116Cl2N8O16 — CID 158455043

About benzoyl (1R,15S)-17-ethyl-7-hydroxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-3-carboxylate;benzoyl (1R,15S)-17-ethyl-7-methoxycarbonyloxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-3-carboxylate;carbonochloridoyl benzoate;(1R,15S)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol;(1R,15S)-17-ethyl-7-methyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene;methyl carbonochloridate

benzoyl (1R,15S)-17-ethyl-7-hydroxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-3-carboxylate;benzoyl (1R,15S)-17-ethyl-7-methoxycarbonyloxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-3-carboxylate;carbonochloridoyl benzoate;(1R,15S)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol;(1R,15S)-17-ethyl-7-methyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene;methyl carbonochloridate (PubChem CID 158455043) has the molecular formula C105H116Cl2N8O16 and a molecular weight of 1817.03 g/mol. Its IUPAC name is benzoyl (1R,15S)-17-ethyl-7-hydroxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-3-carboxylate;benzoyl (1R,15S)-17-ethyl-7-methoxycarbonyloxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-3-carboxylate;carbonochloridoyl benzoate;(1R,15S)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol;(1R,15S)-17-ethyl-7-methyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene;methyl carbonochloridate.

Molecular Properties

• Compound Name: benzoyl (1R,15S)-17-ethyl-7-hydroxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-3-carboxylate;benzoyl (1R,15S)-17-ethyl-7-methoxycarbonyloxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-3-carboxylate;carbonochloridoyl benzoate;(1R,15S)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol;(1R,15S)-17-ethyl-7-methyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene;methyl carbonochloridate
• PubChem CID: 158455043
• Molecular Formula: C105H116Cl2N8O16
• Molecular Weight: 1817.03 g/mol
• Exact Mass: 1814.79
• IUPAC Name: benzoyl (1R,15S)-17-ethyl-7-hydroxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-3-carboxylate;benzoyl (1R,15S)-17-ethyl-7-methoxycarbonyloxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-3-carboxylate;carbonochloridoyl benzoate;(1R,15S)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol;(1R,15S)-17-ethyl-7-methyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene;methyl carbonochloridate
• SMILES: CCC1C[C@H]2C[C@H]3c4[nH]c5ccc(C)cc5c4CCN(C2)C13.CCC1C[C@H]2C[C@H]3c4[nH]c5ccc(O)cc5c4CCN(C2)C13.CCC1C[C@H]2C[C@H]3c4c(c5cc(O)ccc5n4C(=O)OC(=O)c4ccccc4)CCN(C2)C13.CCC1C[C@H]2C[C@H]3c4c(c5cc(OC(=O)OC)ccc5n4C(=O)OC(=O)c4ccccc4)CCN(C2)C13.COC(=O)Cl.O=C(Cl)OC(=O)c1ccccc1
• InChI: InChI=1S/C29H30N2O6.C27H28N2O4.C20H26N2.C19H24N2O.C8H5ClO3.C2H3ClO2/c1-3-18-13-17-14-23-25(18)30(16-17)12-11-21-22-15-20(36-29(34)35-2)9-10-24(22)31(26(21)23)28(33)37-27(32)19-7-5-4-6-8-19;1-2-17-12-16-13-22-24(17)28(15-16)11-10-20-21-14-19(30)8-9-23(21)29(25(20)22)27(32)33-26(31)18-6-4-3-5-7-18;1-3-14-9-13-10-17-19-15(6-7-22(11-13)20(14)17)16-8-12(2)4-5-18(16)21-19;1-2-12-7-11-8-16-18-14(5-6-21(10-11)19(12)16)15-9-13(22)3-4-17(15)20-18;9-8(11)12-7(10)6-4-2-1-3-5-6;1-5-2(3)4/h4-10,15,17-18,23,25H,3,11-14,16H2,1-2H3;3-9,14,16-17,22,24,30H,2,10-13,15H2,1H3;4-5,8,13-14,17,20-21H,3,6-7,9-11H2,1-2H3;3-4,9,11-12,16,19-20,22H,2,5-8,10H2,1H3;1-5H;1H3/t17-,18?,23+,25?;16-,17?,22+,24?;13-,14?,17-,20?;11-,12?,16-,19?;;/m0000../s1
• InChIKey: HELVAAYGXLIATD-FNQNGOSSSA-N
• XLogP: 21.37
• TPSA: 286.80 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 22
• Rotatable Bonds: 8
• Heavy Atoms: 131
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1817.03
LogP ≤ 5	21.37
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzoyl (1R,15S)-17-ethyl-7-hydroxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-3-carboxylate;benzoyl (1R,15S)-17-ethyl-7-methoxycarbonyloxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-3-carboxylate;carbonochloridoyl benzoate;(1R,15S)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol;(1R,15S)-17-ethyl-7-methyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene;methyl carbonochloridate?

The IUPAC name of benzoyl (1R,15S)-17-ethyl-7-hydroxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-3-carboxylate;benzoyl (1R,15S)-17-ethyl-7-methoxycarbonyloxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-3-carboxylate;carbonochloridoyl benzoate;(1R,15S)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol;(1R,15S)-17-ethyl-7-methyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene;methyl carbonochloridate (CID 158455043) is benzoyl (1R,15S)-17-ethyl-7-hydroxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-3-carboxylate;benzoyl (1R,15S)-17-ethyl-7-methoxycarbonyloxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-3-carboxylate;carbonochloridoyl benzoate;(1R,15S)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol;(1R,15S)-17-ethyl-7-methyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene;methyl carbonochloridate.

What is the SMILES notation for benzoyl (1R,15S)-17-ethyl-7-hydroxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-3-carboxylate;benzoyl (1R,15S)-17-ethyl-7-methoxycarbonyloxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-3-carboxylate;carbonochloridoyl benzoate;(1R,15S)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol;(1R,15S)-17-ethyl-7-methyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene;methyl carbonochloridate?

The canonical SMILES for benzoyl (1R,15S)-17-ethyl-7-hydroxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-3-carboxylate;benzoyl (1R,15S)-17-ethyl-7-methoxycarbonyloxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-3-carboxylate;carbonochloridoyl benzoate;(1R,15S)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol;(1R,15S)-17-ethyl-7-methyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene;methyl carbonochloridate is CCC1C[C@H]2C[C@H]3c4[nH]c5ccc(C)cc5c4CCN(C2)C13.CCC1C[C@H]2C[C@H]3c4[nH]c5ccc(O)cc5c4CCN(C2)C13.CCC1C[C@H]2C[C@H]3c4c(c5cc(O)ccc5n4C(=O)OC(=O)c4ccccc4)CCN(C2)C13.CCC1C[C@H]2C[C@H]3c4c(c5cc(OC(=O)OC)ccc5n4C(=O)OC(=O)c4ccccc4)CCN(C2)C13.COC(=O)Cl.O=C(Cl)OC(=O)c1ccccc1.

What is the InChIKey of benzoyl (1R,15S)-17-ethyl-7-hydroxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-3-carboxylate;benzoyl (1R,15S)-17-ethyl-7-methoxycarbonyloxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-3-carboxylate;carbonochloridoyl benzoate;(1R,15S)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol;(1R,15S)-17-ethyl-7-methyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene;methyl carbonochloridate?

The InChIKey is HELVAAYGXLIATD-FNQNGOSSSA-N. The full InChI is InChI=1S/C29H30N2O6.C27H28N2O4.C20H26N2.C19H24N2O.C8H5ClO3.C2H3ClO2/c1-3-18-13-17-14-23-25(18)30(16-17)12-11-21-22-15-20(36-29(34)35-2)9-10-24(22)31(26(21)23)28(33)37-27(32)19-7-5-4-6-8-19;1-2-17-12-16-13-22-24(17)28(15-16)11-10-20-21-14-19(30)8-9-23(21)29(25(20)22)27(32)33-26(31)18-6-4-3-5-7-18;1-3-14-9-13-10-17-19-15(6-7-22(11-13)20(14)17)16-8-12(2)4-5-18(16)21-19;1-2-12-7-11-8-16-18-14(5-6-21(10-11)19(12)16)15-9-13(22)3-4-17(15)20-18;9-8(11)12-7(10)6-4-2-1-3-5-6;1-5-2(3)4/h4-10,15,17-18,23,25H,3,11-14,16H2,1-2H3;3-9,14,16-17,22,24,30H,2,10-13,15H2,1H3;4-5,8,13-14,17,20-21H,3,6-7,9-11H2,1-2H3;3-4,9,11-12,16,19-20,22H,2,5-8,10H2,1H3;1-5H;1H3/t17-,18?,23+,25?;16-,17?,22+,24?;13-,14?,17-,20?;11-,12?,16-,19?;;/m0000../s1.

What are the key properties of benzoyl (1R,15S)-17-ethyl-7-hydroxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-3-carboxylate;benzoyl (1R,15S)-17-ethyl-7-methoxycarbonyloxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-3-carboxylate;carbonochloridoyl benzoate;(1R,15S)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol;(1R,15S)-17-ethyl-7-methyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene;methyl carbonochloridate?

benzoyl (1R,15S)-17-ethyl-7-hydroxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-3-carboxylate;benzoyl (1R,15S)-17-ethyl-7-methoxycarbonyloxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-3-carboxylate;carbonochloridoyl benzoate;(1R,15S)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol;(1R,15S)-17-ethyl-7-methyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene;methyl carbonochloridate has a molecular weight of 1817.03 g/mol, XLogP of 21.37, 8 rotatable bonds, 4 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for benzoyl (1R,15S)-17-ethyl-7-hydroxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-3-carboxylate;benzoyl (1R,15S)-17-ethyl-7-methoxycarbonyloxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-3-carboxylate;carbonochloridoyl benzoate;(1R,15S)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol;(1R,15S)-17-ethyl-7-methyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene;methyl carbonochloridate is sourced from PubChem (CID 158455043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).