(12S,14S)-12-[(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-2,4,6,14-tetraen-4-yl]-16-ethyl-12-methoxycarbonyl-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4(9),5,7,15-pentaene-6-carboxylic acid

C46H54N4O10 — CID 44591225

About (12S,14S)-12-[(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-2,4,6,14-tetraen-4-yl]-16-ethyl-12-methoxycarbonyl-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4(9),5,7,15-pentaene-6-carboxylic acid

(12S,14S)-12-[(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-2,4,6,14-tetraen-4-yl]-16-ethyl-12-methoxycarbonyl-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4(9),5,7,15-pentaene-6-carboxylic acid (PubChem CID 44591225) has the molecular formula C46H54N4O10 and a molecular weight of 822.96 g/mol. Its IUPAC name is (12S,14S)-12-[(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-2,4,6,14-tetraen-4-yl]-16-ethyl-12-methoxycarbonyl-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4(9),5,7,15-pentaene-6-carboxylic acid.

Molecular Properties

• Compound Name: (12S,14S)-12-[(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-2,4,6,14-tetraen-4-yl]-16-ethyl-12-methoxycarbonyl-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4(9),5,7,15-pentaene-6-carboxylic acid
• PubChem CID: 44591225
• Molecular Formula: C46H54N4O10
• Molecular Weight: 822.96 g/mol
• Exact Mass: 822.38
• IUPAC Name: (12S,14S)-12-[(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-2,4,6,14-tetraen-4-yl]-16-ethyl-12-methoxycarbonyl-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4(9),5,7,15-pentaene-6-carboxylic acid
• SMILES: CCC1=C[C@H]2CN(C1)Cc1c([nH]c3ccc(C(=O)O)cc13)[C@@](C(=O)OC)(c1cc3c(cc1OC)N(C)[C@H]1[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]4(CC)CC=CN5CC[C@]31[C@@H]54)C2
• InChI: InChI=1S/C46H54N4O10/c1-8-26-17-27-21-45(41(54)58-6,36-30(24-49(22-26)23-27)29-18-28(37(52)53)11-12-33(29)47-36)32-19-31-34(20-35(32)57-5)48(4)39-44(31)14-16-50-15-10-13-43(9-2,38(44)50)40(60-25(3)51)46(39,56)42(55)59-7/h10-12,15,17-20,27,38-40,47,56H,8-9,13-14,16,21-24H2,1-7H3,(H,52,53)/t27-,38+,39-,40-,43-,44-,45+,46+/m1/s1
• InChIKey: XGTFGFJQKPCSMA-UKECJIQXSA-N
• XLogP: 4.80
• TPSA: 171.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	822.96
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

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 (12S,14S)-12-[(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-2,4,6,14-tetraen-4-yl]-16-ethyl-12-methoxycarbonyl-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4(9),5,7,15-pentaene-6-carboxylic acid?

The IUPAC name of (12S,14S)-12-[(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-2,4,6,14-tetraen-4-yl]-16-ethyl-12-methoxycarbonyl-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4(9),5,7,15-pentaene-6-carboxylic acid (CID 44591225) is (12S,14S)-12-[(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-2,4,6,14-tetraen-4-yl]-16-ethyl-12-methoxycarbonyl-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4(9),5,7,15-pentaene-6-carboxylic acid.

What is the SMILES notation for (12S,14S)-12-[(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-2,4,6,14-tetraen-4-yl]-16-ethyl-12-methoxycarbonyl-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4(9),5,7,15-pentaene-6-carboxylic acid?

The canonical SMILES for (12S,14S)-12-[(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-2,4,6,14-tetraen-4-yl]-16-ethyl-12-methoxycarbonyl-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4(9),5,7,15-pentaene-6-carboxylic acid is CCC1=C[C@H]2CN(C1)Cc1c([nH]c3ccc(C(=O)O)cc13)[C@@](C(=O)OC)(c1cc3c(cc1OC)N(C)[C@H]1[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]4(CC)CC=CN5CC[C@]31[C@@H]54)C2.

What is the InChIKey of (12S,14S)-12-[(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-2,4,6,14-tetraen-4-yl]-16-ethyl-12-methoxycarbonyl-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4(9),5,7,15-pentaene-6-carboxylic acid?

The InChIKey is XGTFGFJQKPCSMA-UKECJIQXSA-N. The full InChI is InChI=1S/C46H54N4O10/c1-8-26-17-27-21-45(41(54)58-6,36-30(24-49(22-26)23-27)29-18-28(37(52)53)11-12-33(29)47-36)32-19-31-34(20-35(32)57-5)48(4)39-44(31)14-16-50-15-10-13-43(9-2,38(44)50)40(60-25(3)51)46(39,56)42(55)59-7/h10-12,15,17-20,27,38-40,47,56H,8-9,13-14,16,21-24H2,1-7H3,(H,52,53)/t27-,38+,39-,40-,43-,44-,45+,46+/m1/s1.

What are the key properties of (12S,14S)-12-[(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-2,4,6,14-tetraen-4-yl]-16-ethyl-12-methoxycarbonyl-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4(9),5,7,15-pentaene-6-carboxylic acid?

(12S,14S)-12-[(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-2,4,6,14-tetraen-4-yl]-16-ethyl-12-methoxycarbonyl-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4(9),5,7,15-pentaene-6-carboxylic acid has a molecular weight of 822.96 g/mol, XLogP of 4.80, 8 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (12S,14S)-12-[(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-2,4,6,14-tetraen-4-yl]-16-ethyl-12-methoxycarbonyl-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4(9),5,7,15-pentaene-6-carboxylic acid is sourced from PubChem (CID 44591225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).