dimethyl (1R,3S,14R)-3-[(1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-10-hydroxy-5-methoxy-10-methoxycarbonyl-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-18-ethyl-5,16-diazatetracyclo[14.3.1.04,12.06,11]icosa-4(12),6,8,10,18-pentaene-3,14-dicarboxylate

C49H60N4O10 — CID 71817634

About dimethyl (1R,3S,14R)-3-[(1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-10-hydroxy-5-methoxy-10-methoxycarbonyl-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-18-ethyl-5,16-diazatetracyclo[14.3.1.04,12.06,11]icosa-4(12),6,8,10,18-pentaene-3,14-dicarboxylate

dimethyl (1R,3S,14R)-3-[(1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-10-hydroxy-5-methoxy-10-methoxycarbonyl-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-18-ethyl-5,16-diazatetracyclo[14.3.1.04,12.06,11]icosa-4(12),6,8,10,18-pentaene-3,14-dicarboxylate (PubChem CID 71817634) has the molecular formula C49H60N4O10 and a molecular weight of 865.04 g/mol. Its IUPAC name is dimethyl (1R,3S,14R)-3-[(1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-10-hydroxy-5-methoxy-10-methoxycarbonyl-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-18-ethyl-5,16-diazatetracyclo[14.3.1.04,12.06,11]icosa-4(12),6,8,10,18-pentaene-3,14-dicarboxylate.

Molecular Properties

• Compound Name: dimethyl (1R,3S,14R)-3-[(1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-10-hydroxy-5-methoxy-10-methoxycarbonyl-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-18-ethyl-5,16-diazatetracyclo[14.3.1.04,12.06,11]icosa-4(12),6,8,10,18-pentaene-3,14-dicarboxylate
• PubChem CID: 71817634
• Molecular Formula: C49H60N4O10
• Molecular Weight: 865.04 g/mol
• Exact Mass: 864.43
• IUPAC Name: dimethyl (1R,3S,14R)-3-[(1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-10-hydroxy-5-methoxy-10-methoxycarbonyl-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-18-ethyl-5,16-diazatetracyclo[14.3.1.04,12.06,11]icosa-4(12),6,8,10,18-pentaene-3,14-dicarboxylate
• SMILES: CCC1=C[C@@H]2CN(C1)C[C@H](C(=O)OC)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)C=CCN5CC[C@]31[C@@H]54)C2
• InChI: InChI=1S/C49H60N4O10/c1-9-29-20-30-24-48(44(56)61-7,39-33(32-14-11-12-15-36(32)50-39)21-31(40(55)60-6)27-52(25-29)26-30)35-22-34-37(23-38(35)59-5)51(4)42-47(34)17-19-53-18-13-16-46(10-2,41(47)53)43(63-28(3)54)49(42,58)45(57)62-8/h11-16,20,22-23,30-31,41-43,50,58H,9-10,17-19,21,24-27H2,1-8H3/t30-,31+,41-,42+,43+,46+,47+,48-,49-/m0/s1
• InChIKey: QLRSUTPMRJVBOB-LGOXCPFQSA-N
• XLogP: 4.59
• TPSA: 160.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	865.04
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dimethyl (1R,3S,14R)-3-[(1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-10-hydroxy-5-methoxy-10-methoxycarbonyl-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-18-ethyl-5,16-diazatetracyclo[14.3.1.04,12.06,11]icosa-4(12),6,8,10,18-pentaene-3,14-dicarboxylate?

The IUPAC name of dimethyl (1R,3S,14R)-3-[(1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-10-hydroxy-5-methoxy-10-methoxycarbonyl-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-18-ethyl-5,16-diazatetracyclo[14.3.1.04,12.06,11]icosa-4(12),6,8,10,18-pentaene-3,14-dicarboxylate (CID 71817634) is dimethyl (1R,3S,14R)-3-[(1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-10-hydroxy-5-methoxy-10-methoxycarbonyl-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-18-ethyl-5,16-diazatetracyclo[14.3.1.04,12.06,11]icosa-4(12),6,8,10,18-pentaene-3,14-dicarboxylate.

What is the SMILES notation for dimethyl (1R,3S,14R)-3-[(1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-10-hydroxy-5-methoxy-10-methoxycarbonyl-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-18-ethyl-5,16-diazatetracyclo[14.3.1.04,12.06,11]icosa-4(12),6,8,10,18-pentaene-3,14-dicarboxylate?

The canonical SMILES for dimethyl (1R,3S,14R)-3-[(1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-10-hydroxy-5-methoxy-10-methoxycarbonyl-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-18-ethyl-5,16-diazatetracyclo[14.3.1.04,12.06,11]icosa-4(12),6,8,10,18-pentaene-3,14-dicarboxylate is CCC1=C[C@@H]2CN(C1)C[C@H](C(=O)OC)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)C=CCN5CC[C@]31[C@@H]54)C2.

What is the InChIKey of dimethyl (1R,3S,14R)-3-[(1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-10-hydroxy-5-methoxy-10-methoxycarbonyl-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-18-ethyl-5,16-diazatetracyclo[14.3.1.04,12.06,11]icosa-4(12),6,8,10,18-pentaene-3,14-dicarboxylate?

The InChIKey is QLRSUTPMRJVBOB-LGOXCPFQSA-N. The full InChI is InChI=1S/C49H60N4O10/c1-9-29-20-30-24-48(44(56)61-7,39-33(32-14-11-12-15-36(32)50-39)21-31(40(55)60-6)27-52(25-29)26-30)35-22-34-37(23-38(35)59-5)51(4)42-47(34)17-19-53-18-13-16-46(10-2,41(47)53)43(63-28(3)54)49(42,58)45(57)62-8/h11-16,20,22-23,30-31,41-43,50,58H,9-10,17-19,21,24-27H2,1-8H3/t30-,31+,41-,42+,43+,46+,47+,48-,49-/m0/s1.

What are the key properties of dimethyl (1R,3S,14R)-3-[(1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-10-hydroxy-5-methoxy-10-methoxycarbonyl-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-18-ethyl-5,16-diazatetracyclo[14.3.1.04,12.06,11]icosa-4(12),6,8,10,18-pentaene-3,14-dicarboxylate?

dimethyl (1R,3S,14R)-3-[(1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-10-hydroxy-5-methoxy-10-methoxycarbonyl-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-18-ethyl-5,16-diazatetracyclo[14.3.1.04,12.06,11]icosa-4(12),6,8,10,18-pentaene-3,14-dicarboxylate has a molecular weight of 865.04 g/mol, XLogP of 4.59, 8 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl (1R,3S,14R)-3-[(1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-10-hydroxy-5-methoxy-10-methoxycarbonyl-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-18-ethyl-5,16-diazatetracyclo[14.3.1.04,12.06,11]icosa-4(12),6,8,10,18-pentaene-3,14-dicarboxylate is sourced from PubChem (CID 71817634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).