[(1R,13R,16S)-22-hydroxy-21-methoxy-6,20-dimethyl-13-[(3-phenylpropanoylamino)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

C37H41N3O8 — CID 142096692

About [(1R,13R,16S)-22-hydroxy-21-methoxy-6,20-dimethyl-13-[(3-phenylpropanoylamino)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

[(1R,13R,16S)-22-hydroxy-21-methoxy-6,20-dimethyl-13-[(3-phenylpropanoylamino)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 142096692) has the molecular formula C37H41N3O8 and a molecular weight of 655.75 g/mol. Its IUPAC name is [(1R,13R,16S)-22-hydroxy-21-methoxy-6,20-dimethyl-13-[(3-phenylpropanoylamino)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: [(1R,13R,16S)-22-hydroxy-21-methoxy-6,20-dimethyl-13-[(3-phenylpropanoylamino)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: 142096692
• Molecular Formula: C37H41N3O8
• Molecular Weight: 655.75 g/mol
• Exact Mass: 655.29
• IUPAC Name: [(1R,13R,16S)-22-hydroxy-21-methoxy-6,20-dimethyl-13-[(3-phenylpropanoylamino)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(c3c1CC1[C@@H]4N[C@@H](Cc5cc(C)c(OC)c(O)c54)CN1[C@H]3CNC(=O)CCc1ccccc1)OCO2
• InChI: InChI=1S/C37H41N3O8/c1-5-13-45-37(43)48-34-21(3)35-36(47-19-46-35)30-25(34)16-26-31-29-23(14-20(2)33(44-4)32(29)42)15-24(39-31)18-40(26)27(30)17-38-28(41)12-11-22-9-7-6-8-10-22/h5-10,14,24,26-27,31,39,42H,1,11-13,15-19H2,2-4H3,(H,38,41)/t24-,26?,27-,31-/m0/s1
• InChIKey: IHSBKMWXCNMEAA-YKODMPTOSA-N
• XLogP: 4.73
• TPSA: 127.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	655.75
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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'}

Frequently Asked Questions

What is the IUPAC name of [(1R,13R,16S)-22-hydroxy-21-methoxy-6,20-dimethyl-13-[(3-phenylpropanoylamino)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 [(1R,13R,16S)-22-hydroxy-21-methoxy-6,20-dimethyl-13-[(3-phenylpropanoylamino)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 142096692) is [(1R,13R,16S)-22-hydroxy-21-methoxy-6,20-dimethyl-13-[(3-phenylpropanoylamino)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 [(1R,13R,16S)-22-hydroxy-21-methoxy-6,20-dimethyl-13-[(3-phenylpropanoylamino)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 [(1R,13R,16S)-22-hydroxy-21-methoxy-6,20-dimethyl-13-[(3-phenylpropanoylamino)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(c3c1CC1[C@@H]4N[C@@H](Cc5cc(C)c(OC)c(O)c54)CN1[C@H]3CNC(=O)CCc1ccccc1)OCO2.

What is the InChIKey of [(1R,13R,16S)-22-hydroxy-21-methoxy-6,20-dimethyl-13-[(3-phenylpropanoylamino)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 IHSBKMWXCNMEAA-YKODMPTOSA-N. The full InChI is InChI=1S/C37H41N3O8/c1-5-13-45-37(43)48-34-21(3)35-36(47-19-46-35)30-25(34)16-26-31-29-23(14-20(2)33(44-4)32(29)42)15-24(39-31)18-40(26)27(30)17-38-28(41)12-11-22-9-7-6-8-10-22/h5-10,14,24,26-27,31,39,42H,1,11-13,15-19H2,2-4H3,(H,38,41)/t24-,26?,27-,31-/m0/s1.

What are the key properties of [(1R,13R,16S)-22-hydroxy-21-methoxy-6,20-dimethyl-13-[(3-phenylpropanoylamino)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?

[(1R,13R,16S)-22-hydroxy-21-methoxy-6,20-dimethyl-13-[(3-phenylpropanoylamino)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 655.75 g/mol, XLogP of 4.73, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,13R,16S)-22-hydroxy-21-methoxy-6,20-dimethyl-13-[(3-phenylpropanoylamino)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 142096692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).