[(13R,15R)-15-cyano-22-hydroxy-21-methoxy-6,20,24-trimethyl-13-[[2-(phenylcarbamothioylamino)propanoylamino]methyl]-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-5-yl] prop-2-enyl carbonate

C40H44N6O8S — CID 173490481

About [(13R,15R)-15-cyano-22-hydroxy-21-methoxy-6,20,24-trimethyl-13-[[2-(phenylcarbamothioylamino)propanoylamino]methyl]-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-5-yl] prop-2-enyl carbonate

[(13R,15R)-15-cyano-22-hydroxy-21-methoxy-6,20,24-trimethyl-13-[[2-(phenylcarbamothioylamino)propanoylamino]methyl]-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-5-yl] prop-2-enyl carbonate (PubChem CID 173490481) has the molecular formula C40H44N6O8S and a molecular weight of 768.89 g/mol. Its IUPAC name is [(13R,15R)-15-cyano-22-hydroxy-21-methoxy-6,20,24-trimethyl-13-[[2-(phenylcarbamothioylamino)propanoylamino]methyl]-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-5-yl] prop-2-enyl carbonate.

Molecular Properties

• Compound Name: [(13R,15R)-15-cyano-22-hydroxy-21-methoxy-6,20,24-trimethyl-13-[[2-(phenylcarbamothioylamino)propanoylamino]methyl]-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-5-yl] prop-2-enyl carbonate
• PubChem CID: 173490481
• Molecular Formula: C40H44N6O8S
• Molecular Weight: 768.89 g/mol
• Exact Mass: 768.29
• IUPAC Name: [(13R,15R)-15-cyano-22-hydroxy-21-methoxy-6,20,24-trimethyl-13-[[2-(phenylcarbamothioylamino)propanoylamino]methyl]-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-5-yl] prop-2-enyl carbonate
• SMILES: C=CCOC(=O)Oc1c(C)c2c(c3c1CC1C4c5c(cc(C)c(OC)c5O)CC([C@H](C#N)N1[C@H]3CNC(=O)C(C)NC(=S)Nc1ccccc1)N4C)OCO2
• InChI: InChI=1S/C40H44N6O8S/c1-7-13-51-40(49)54-35-21(3)36-37(53-19-52-36)31-25(35)16-27-32-30-23(14-20(2)34(50-6)33(30)47)15-26(45(32)5)28(17-41)46(27)29(31)18-42-38(48)22(4)43-39(55)44-24-11-9-8-10-12-24/h7-12,14,22,26-29,32,47H,1,13,15-16,18-19H2,2-6H3,(H,42,48)(H2,43,44,55)/t22?,26?,27?,28-,29-,32?/m0/s1
• InChIKey: OBZMJDFTGYEBPC-JSDFKDNZSA-N
• XLogP: 4.71
• TPSA: 166.88 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	768.89
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(13R,15R)-15-cyano-22-hydroxy-21-methoxy-6,20,24-trimethyl-13-[[2-(phenylcarbamothioylamino)propanoylamino]methyl]-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-5-yl] prop-2-enyl carbonate?

The IUPAC name of [(13R,15R)-15-cyano-22-hydroxy-21-methoxy-6,20,24-trimethyl-13-[[2-(phenylcarbamothioylamino)propanoylamino]methyl]-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-5-yl] prop-2-enyl carbonate (CID 173490481) is [(13R,15R)-15-cyano-22-hydroxy-21-methoxy-6,20,24-trimethyl-13-[[2-(phenylcarbamothioylamino)propanoylamino]methyl]-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-5-yl] prop-2-enyl carbonate.

What is the SMILES notation for [(13R,15R)-15-cyano-22-hydroxy-21-methoxy-6,20,24-trimethyl-13-[[2-(phenylcarbamothioylamino)propanoylamino]methyl]-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-5-yl] prop-2-enyl carbonate?

The canonical SMILES for [(13R,15R)-15-cyano-22-hydroxy-21-methoxy-6,20,24-trimethyl-13-[[2-(phenylcarbamothioylamino)propanoylamino]methyl]-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-5-yl] prop-2-enyl carbonate is C=CCOC(=O)Oc1c(C)c2c(c3c1CC1C4c5c(cc(C)c(OC)c5O)CC([C@H](C#N)N1[C@H]3CNC(=O)C(C)NC(=S)Nc1ccccc1)N4C)OCO2.

What is the InChIKey of [(13R,15R)-15-cyano-22-hydroxy-21-methoxy-6,20,24-trimethyl-13-[[2-(phenylcarbamothioylamino)propanoylamino]methyl]-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-5-yl] prop-2-enyl carbonate?

The InChIKey is OBZMJDFTGYEBPC-JSDFKDNZSA-N. The full InChI is InChI=1S/C40H44N6O8S/c1-7-13-51-40(49)54-35-21(3)36-37(53-19-52-36)31-25(35)16-27-32-30-23(14-20(2)34(50-6)33(30)47)15-26(45(32)5)28(17-41)46(27)29(31)18-42-38(48)22(4)43-39(55)44-24-11-9-8-10-12-24/h7-12,14,22,26-29,32,47H,1,13,15-16,18-19H2,2-6H3,(H,42,48)(H2,43,44,55)/t22?,26?,27?,28-,29-,32?/m0/s1.

What are the key properties of [(13R,15R)-15-cyano-22-hydroxy-21-methoxy-6,20,24-trimethyl-13-[[2-(phenylcarbamothioylamino)propanoylamino]methyl]-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-5-yl] prop-2-enyl carbonate?

[(13R,15R)-15-cyano-22-hydroxy-21-methoxy-6,20,24-trimethyl-13-[[2-(phenylcarbamothioylamino)propanoylamino]methyl]-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-5-yl] prop-2-enyl carbonate has a molecular weight of 768.89 g/mol, XLogP of 4.71, 9 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(13R,15R)-15-cyano-22-hydroxy-21-methoxy-6,20,24-trimethyl-13-[[2-(phenylcarbamothioylamino)propanoylamino]methyl]-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-5-yl] prop-2-enyl carbonate is sourced from PubChem (CID 173490481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).