methyl (16R,18S)-18-ethyl-14-[(1R,16R,17R,18S,20R)-16-ethyl-18-(hydrazinecarbonyl)-17,18-dihydroxy-5-methoxy-2,12-diazatetracyclo[10.6.2.03,8.016,20]icosa-3,5,7,14-tetraen-6-yl]-18-hydroxy-1,11-diazatetracyclo[14.3.1.04,12.05,10]icosa-4(12),5,7,9-tetraene-14-carboxylate

C44H60N6O7 — CID 139394053

About methyl (16R,18S)-18-ethyl-14-[(1R,16R,17R,18S,20R)-16-ethyl-18-(hydrazinecarbonyl)-17,18-dihydroxy-5-methoxy-2,12-diazatetracyclo[10.6.2.03,8.016,20]icosa-3,5,7,14-tetraen-6-yl]-18-hydroxy-1,11-diazatetracyclo[14.3.1.04,12.05,10]icosa-4(12),5,7,9-tetraene-14-carboxylate

methyl (16R,18S)-18-ethyl-14-[(1R,16R,17R,18S,20R)-16-ethyl-18-(hydrazinecarbonyl)-17,18-dihydroxy-5-methoxy-2,12-diazatetracyclo[10.6.2.03,8.016,20]icosa-3,5,7,14-tetraen-6-yl]-18-hydroxy-1,11-diazatetracyclo[14.3.1.04,12.05,10]icosa-4(12),5,7,9-tetraene-14-carboxylate (PubChem CID 139394053) has the molecular formula C44H60N6O7 and a molecular weight of 785.00 g/mol. Its IUPAC name is methyl (16R,18S)-18-ethyl-14-[(1R,16R,17R,18S,20R)-16-ethyl-18-(hydrazinecarbonyl)-17,18-dihydroxy-5-methoxy-2,12-diazatetracyclo[10.6.2.03,8.016,20]icosa-3,5,7,14-tetraen-6-yl]-18-hydroxy-1,11-diazatetracyclo[14.3.1.04,12.05,10]icosa-4(12),5,7,9-tetraene-14-carboxylate.

Molecular Properties

• Compound Name: methyl (16R,18S)-18-ethyl-14-[(1R,16R,17R,18S,20R)-16-ethyl-18-(hydrazinecarbonyl)-17,18-dihydroxy-5-methoxy-2,12-diazatetracyclo[10.6.2.03,8.016,20]icosa-3,5,7,14-tetraen-6-yl]-18-hydroxy-1,11-diazatetracyclo[14.3.1.04,12.05,10]icosa-4(12),5,7,9-tetraene-14-carboxylate
• PubChem CID: 139394053
• Molecular Formula: C44H60N6O7
• Molecular Weight: 785.00 g/mol
• Exact Mass: 784.45
• IUPAC Name: methyl (16R,18S)-18-ethyl-14-[(1R,16R,17R,18S,20R)-16-ethyl-18-(hydrazinecarbonyl)-17,18-dihydroxy-5-methoxy-2,12-diazatetracyclo[10.6.2.03,8.016,20]icosa-3,5,7,14-tetraen-6-yl]-18-hydroxy-1,11-diazatetracyclo[14.3.1.04,12.05,10]icosa-4(12),5,7,9-tetraene-14-carboxylate
• SMILES: CC[C@]1(O)C[C@@H]2CN(CCc3c([nH]c4ccccc34)CC(C(=O)OC)(c3cc4c(cc3OC)N[C@@H]3C[C@H]5N(CC=C[C@@]5(CC)[C@@H](O)[C@]3(O)C(=O)NN)CCC4)C2)C1
• InChI: InChI=1S/C44H60N6O7/c1-5-41(54)22-27-23-43(40(53)57-4,24-34-30(14-18-49(25-27)26-41)29-12-7-8-13-32(29)46-34)31-19-28-11-9-16-50-17-10-15-42(6-2)37(50)21-36(47-33(28)20-35(31)56-3)44(55,38(42)51)39(52)48-45/h7-8,10,12-13,15,19-20,27,36-38,46-47,51,54-55H,5-6,9,11,14,16-18,21-26,45H2,1-4H3,(H,48,52)/t27-,36+,37+,38+,41-,42+,43?,44-/m0/s1
• InChIKey: RTLNZPJYZOFGTI-ZFEQDXPVSA-N
• XLogP: 3.09
• TPSA: 185.64 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	785.00
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (16R,18S)-18-ethyl-14-[(1R,16R,17R,18S,20R)-16-ethyl-18-(hydrazinecarbonyl)-17,18-dihydroxy-5-methoxy-2,12-diazatetracyclo[10.6.2.03,8.016,20]icosa-3,5,7,14-tetraen-6-yl]-18-hydroxy-1,11-diazatetracyclo[14.3.1.04,12.05,10]icosa-4(12),5,7,9-tetraene-14-carboxylate?

The IUPAC name of methyl (16R,18S)-18-ethyl-14-[(1R,16R,17R,18S,20R)-16-ethyl-18-(hydrazinecarbonyl)-17,18-dihydroxy-5-methoxy-2,12-diazatetracyclo[10.6.2.03,8.016,20]icosa-3,5,7,14-tetraen-6-yl]-18-hydroxy-1,11-diazatetracyclo[14.3.1.04,12.05,10]icosa-4(12),5,7,9-tetraene-14-carboxylate (CID 139394053) is methyl (16R,18S)-18-ethyl-14-[(1R,16R,17R,18S,20R)-16-ethyl-18-(hydrazinecarbonyl)-17,18-dihydroxy-5-methoxy-2,12-diazatetracyclo[10.6.2.03,8.016,20]icosa-3,5,7,14-tetraen-6-yl]-18-hydroxy-1,11-diazatetracyclo[14.3.1.04,12.05,10]icosa-4(12),5,7,9-tetraene-14-carboxylate.

What is the SMILES notation for methyl (16R,18S)-18-ethyl-14-[(1R,16R,17R,18S,20R)-16-ethyl-18-(hydrazinecarbonyl)-17,18-dihydroxy-5-methoxy-2,12-diazatetracyclo[10.6.2.03,8.016,20]icosa-3,5,7,14-tetraen-6-yl]-18-hydroxy-1,11-diazatetracyclo[14.3.1.04,12.05,10]icosa-4(12),5,7,9-tetraene-14-carboxylate?

The canonical SMILES for methyl (16R,18S)-18-ethyl-14-[(1R,16R,17R,18S,20R)-16-ethyl-18-(hydrazinecarbonyl)-17,18-dihydroxy-5-methoxy-2,12-diazatetracyclo[10.6.2.03,8.016,20]icosa-3,5,7,14-tetraen-6-yl]-18-hydroxy-1,11-diazatetracyclo[14.3.1.04,12.05,10]icosa-4(12),5,7,9-tetraene-14-carboxylate is CC[C@]1(O)C[C@@H]2CN(CCc3c([nH]c4ccccc34)CC(C(=O)OC)(c3cc4c(cc3OC)N[C@@H]3C[C@H]5N(CC=C[C@@]5(CC)[C@@H](O)[C@]3(O)C(=O)NN)CCC4)C2)C1.

What is the InChIKey of methyl (16R,18S)-18-ethyl-14-[(1R,16R,17R,18S,20R)-16-ethyl-18-(hydrazinecarbonyl)-17,18-dihydroxy-5-methoxy-2,12-diazatetracyclo[10.6.2.03,8.016,20]icosa-3,5,7,14-tetraen-6-yl]-18-hydroxy-1,11-diazatetracyclo[14.3.1.04,12.05,10]icosa-4(12),5,7,9-tetraene-14-carboxylate?

The InChIKey is RTLNZPJYZOFGTI-ZFEQDXPVSA-N. The full InChI is InChI=1S/C44H60N6O7/c1-5-41(54)22-27-23-43(40(53)57-4,24-34-30(14-18-49(25-27)26-41)29-12-7-8-13-32(29)46-34)31-19-28-11-9-16-50-17-10-15-42(6-2)37(50)21-36(47-33(28)20-35(31)56-3)44(55,38(42)51)39(52)48-45/h7-8,10,12-13,15,19-20,27,36-38,46-47,51,54-55H,5-6,9,11,14,16-18,21-26,45H2,1-4H3,(H,48,52)/t27-,36+,37+,38+,41-,42+,43?,44-/m0/s1.

What are the key properties of methyl (16R,18S)-18-ethyl-14-[(1R,16R,17R,18S,20R)-16-ethyl-18-(hydrazinecarbonyl)-17,18-dihydroxy-5-methoxy-2,12-diazatetracyclo[10.6.2.03,8.016,20]icosa-3,5,7,14-tetraen-6-yl]-18-hydroxy-1,11-diazatetracyclo[14.3.1.04,12.05,10]icosa-4(12),5,7,9-tetraene-14-carboxylate?

methyl (16R,18S)-18-ethyl-14-[(1R,16R,17R,18S,20R)-16-ethyl-18-(hydrazinecarbonyl)-17,18-dihydroxy-5-methoxy-2,12-diazatetracyclo[10.6.2.03,8.016,20]icosa-3,5,7,14-tetraen-6-yl]-18-hydroxy-1,11-diazatetracyclo[14.3.1.04,12.05,10]icosa-4(12),5,7,9-tetraene-14-carboxylate has a molecular weight of 785.00 g/mol, XLogP of 3.09, 6 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (16R,18S)-18-ethyl-14-[(1R,16R,17R,18S,20R)-16-ethyl-18-(hydrazinecarbonyl)-17,18-dihydroxy-5-methoxy-2,12-diazatetracyclo[10.6.2.03,8.016,20]icosa-3,5,7,14-tetraen-6-yl]-18-hydroxy-1,11-diazatetracyclo[14.3.1.04,12.05,10]icosa-4(12),5,7,9-tetraene-14-carboxylate is sourced from PubChem (CID 139394053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).