[(9R,10S,11R,12R,19R)-10-acetyl-4-[(12S,14R)-12-acetyl-16-ethyl-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8,15-pentaen-12-yl]-12-ethyl-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-11-yl] acetate

C45H54N4O6 — CID 59128254

About [(9R,10S,11R,12R,19R)-10-acetyl-4-[(12S,14R)-12-acetyl-16-ethyl-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8,15-pentaen-12-yl]-12-ethyl-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-11-yl] acetate

[(9R,10S,11R,12R,19R)-10-acetyl-4-[(12S,14R)-12-acetyl-16-ethyl-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8,15-pentaen-12-yl]-12-ethyl-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-11-yl] acetate (PubChem CID 59128254) has the molecular formula C45H54N4O6 and a molecular weight of 746.95 g/mol. Its IUPAC name is [(9R,10S,11R,12R,19R)-10-acetyl-4-[(12S,14R)-12-acetyl-16-ethyl-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8,15-pentaen-12-yl]-12-ethyl-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-11-yl] acetate.

Molecular Properties

• Compound Name: [(9R,10S,11R,12R,19R)-10-acetyl-4-[(12S,14R)-12-acetyl-16-ethyl-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8,15-pentaen-12-yl]-12-ethyl-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-11-yl] acetate
• PubChem CID: 59128254
• Molecular Formula: C45H54N4O6
• Molecular Weight: 746.95 g/mol
• Exact Mass: 746.40
• IUPAC Name: [(9R,10S,11R,12R,19R)-10-acetyl-4-[(12S,14R)-12-acetyl-16-ethyl-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8,15-pentaen-12-yl]-12-ethyl-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-11-yl] acetate
• SMILES: CCC1=C[C@@H]2CN(C1)Cc1c([nH]c3ccccc13)[C@@](C(C)=O)(c1cc3c(cc1OC)N(C)[C@@H]1C34CCN3CC=C[C@](CC)([C@H]34)[C@@H](OC(C)=O)[C@]1(O)C(C)=O)C2
• InChI: InChI=1S/C45H54N4O6/c1-8-29-19-30-22-44(26(3)50,38-32(25-48(23-29)24-30)31-13-10-11-14-35(31)46-38)34-20-33-36(21-37(34)54-7)47(6)40-43(33)16-18-49-17-12-15-42(9-2,39(43)49)41(55-28(5)52)45(40,53)27(4)51/h10-15,19-21,30,39-41,46,53H,8-9,16-18,22-25H2,1-7H3/t30-,39-,40+,41+,42+,43?,44-,45-/m0/s1
• InChIKey: JSOXZJDXEHNTBR-UHJROWLWSA-N
• XLogP: 5.59
• TPSA: 115.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	746.95
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(9R,10S,11R,12R,19R)-10-acetyl-4-[(12S,14R)-12-acetyl-16-ethyl-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8,15-pentaen-12-yl]-12-ethyl-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-11-yl] acetate?

The IUPAC name of [(9R,10S,11R,12R,19R)-10-acetyl-4-[(12S,14R)-12-acetyl-16-ethyl-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8,15-pentaen-12-yl]-12-ethyl-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-11-yl] acetate (CID 59128254) is [(9R,10S,11R,12R,19R)-10-acetyl-4-[(12S,14R)-12-acetyl-16-ethyl-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8,15-pentaen-12-yl]-12-ethyl-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-11-yl] acetate.

What is the SMILES notation for [(9R,10S,11R,12R,19R)-10-acetyl-4-[(12S,14R)-12-acetyl-16-ethyl-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8,15-pentaen-12-yl]-12-ethyl-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-11-yl] acetate?

The canonical SMILES for [(9R,10S,11R,12R,19R)-10-acetyl-4-[(12S,14R)-12-acetyl-16-ethyl-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8,15-pentaen-12-yl]-12-ethyl-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-11-yl] acetate is CCC1=C[C@@H]2CN(C1)Cc1c([nH]c3ccccc13)[C@@](C(C)=O)(c1cc3c(cc1OC)N(C)[C@@H]1C34CCN3CC=C[C@](CC)([C@H]34)[C@@H](OC(C)=O)[C@]1(O)C(C)=O)C2.

What is the InChIKey of [(9R,10S,11R,12R,19R)-10-acetyl-4-[(12S,14R)-12-acetyl-16-ethyl-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8,15-pentaen-12-yl]-12-ethyl-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-11-yl] acetate?

The InChIKey is JSOXZJDXEHNTBR-UHJROWLWSA-N. The full InChI is InChI=1S/C45H54N4O6/c1-8-29-19-30-22-44(26(3)50,38-32(25-48(23-29)24-30)31-13-10-11-14-35(31)46-38)34-20-33-36(21-37(34)54-7)47(6)40-43(33)16-18-49-17-12-15-42(9-2,39(43)49)41(55-28(5)52)45(40,53)27(4)51/h10-15,19-21,30,39-41,46,53H,8-9,16-18,22-25H2,1-7H3/t30-,39-,40+,41+,42+,43?,44-,45-/m0/s1.

What are the key properties of [(9R,10S,11R,12R,19R)-10-acetyl-4-[(12S,14R)-12-acetyl-16-ethyl-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8,15-pentaen-12-yl]-12-ethyl-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-11-yl] acetate?

[(9R,10S,11R,12R,19R)-10-acetyl-4-[(12S,14R)-12-acetyl-16-ethyl-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8,15-pentaen-12-yl]-12-ethyl-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-11-yl] acetate has a molecular weight of 746.95 g/mol, XLogP of 5.59, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(9R,10S,11R,12R,19R)-10-acetyl-4-[(12S,14R)-12-acetyl-16-ethyl-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8,15-pentaen-12-yl]-12-ethyl-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-11-yl] acetate is sourced from PubChem (CID 59128254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).