(E)-N-[[(1R,13R,16S)-22-hydroxy-5-[hydroxy(prop-2-enoxy)methoxy]-21-methoxy-6,20-dimethyl-8,10-dioxa-14-aza-24-azanidahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-13-yl]methyl]-3-phenylprop-2-enamide

C37H40N3O8- — CID 142096687

About (E)-N-[[(1R,13R,16S)-22-hydroxy-5-[hydroxy(prop-2-enoxy)methoxy]-21-methoxy-6,20-dimethyl-8,10-dioxa-14-aza-24-azanidahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-13-yl]methyl]-3-phenylprop-2-enamide

(E)-N-[[(1R,13R,16S)-22-hydroxy-5-[hydroxy(prop-2-enoxy)methoxy]-21-methoxy-6,20-dimethyl-8,10-dioxa-14-aza-24-azanidahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-13-yl]methyl]-3-phenylprop-2-enamide (PubChem CID 142096687) has the molecular formula C37H40N3O8- and a molecular weight of 654.74 g/mol. Its IUPAC name is (E)-N-[[(1R,13R,16S)-22-hydroxy-5-[hydroxy(prop-2-enoxy)methoxy]-21-methoxy-6,20-dimethyl-8,10-dioxa-14-aza-24-azanidahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-13-yl]methyl]-3-phenylprop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[[(1R,13R,16S)-22-hydroxy-5-[hydroxy(prop-2-enoxy)methoxy]-21-methoxy-6,20-dimethyl-8,10-dioxa-14-aza-24-azanidahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-13-yl]methyl]-3-phenylprop-2-enamide
• PubChem CID: 142096687
• Molecular Formula: C37H40N3O8-
• Molecular Weight: 654.74 g/mol
• Exact Mass: 654.28
• IUPAC Name: (E)-N-[[(1R,13R,16S)-22-hydroxy-5-[hydroxy(prop-2-enoxy)methoxy]-21-methoxy-6,20-dimethyl-8,10-dioxa-14-aza-24-azanidahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-13-yl]methyl]-3-phenylprop-2-enamide
• SMILES: C=CCOC(O)Oc1c(C)c2c(c3c1CC1[C@@H]4[N-][C@@H](Cc5cc(C)c(OC)c(O)c54)CN1[C@H]3CNC(=O)/C=C/c1ccccc1)OCO2
• InChI: InChI=1S/C37H40N3O8/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/h5-12,14,24,26-27,31,37,42-43H,1,13,15-19H2,2-4H3,(H,38,41)/q-1/b12-11+/t24-,26?,27-,31-,37?/m0/s1
• InChIKey: BSTVJAXIPAXIOL-KHUUZEQSSA-N
• XLogP: 4.75
• TPSA: 133.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	654.74
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-N-[[(1R,13R,16S)-22-hydroxy-5-[hydroxy(prop-2-enoxy)methoxy]-21-methoxy-6,20-dimethyl-8,10-dioxa-14-aza-24-azanidahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-13-yl]methyl]-3-phenylprop-2-enamide?

The IUPAC name of (E)-N-[[(1R,13R,16S)-22-hydroxy-5-[hydroxy(prop-2-enoxy)methoxy]-21-methoxy-6,20-dimethyl-8,10-dioxa-14-aza-24-azanidahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-13-yl]methyl]-3-phenylprop-2-enamide (CID 142096687) is (E)-N-[[(1R,13R,16S)-22-hydroxy-5-[hydroxy(prop-2-enoxy)methoxy]-21-methoxy-6,20-dimethyl-8,10-dioxa-14-aza-24-azanidahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-13-yl]methyl]-3-phenylprop-2-enamide.

What is the SMILES notation for (E)-N-[[(1R,13R,16S)-22-hydroxy-5-[hydroxy(prop-2-enoxy)methoxy]-21-methoxy-6,20-dimethyl-8,10-dioxa-14-aza-24-azanidahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-13-yl]methyl]-3-phenylprop-2-enamide?

The canonical SMILES for (E)-N-[[(1R,13R,16S)-22-hydroxy-5-[hydroxy(prop-2-enoxy)methoxy]-21-methoxy-6,20-dimethyl-8,10-dioxa-14-aza-24-azanidahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-13-yl]methyl]-3-phenylprop-2-enamide is C=CCOC(O)Oc1c(C)c2c(c3c1CC1[C@@H]4[N-][C@@H](Cc5cc(C)c(OC)c(O)c54)CN1[C@H]3CNC(=O)/C=C/c1ccccc1)OCO2.

What is the InChIKey of (E)-N-[[(1R,13R,16S)-22-hydroxy-5-[hydroxy(prop-2-enoxy)methoxy]-21-methoxy-6,20-dimethyl-8,10-dioxa-14-aza-24-azanidahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-13-yl]methyl]-3-phenylprop-2-enamide?

The InChIKey is BSTVJAXIPAXIOL-KHUUZEQSSA-N. The full InChI is InChI=1S/C37H40N3O8/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/h5-12,14,24,26-27,31,37,42-43H,1,13,15-19H2,2-4H3,(H,38,41)/q-1/b12-11+/t24-,26?,27-,31-,37?/m0/s1.

What are the key properties of (E)-N-[[(1R,13R,16S)-22-hydroxy-5-[hydroxy(prop-2-enoxy)methoxy]-21-methoxy-6,20-dimethyl-8,10-dioxa-14-aza-24-azanidahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-13-yl]methyl]-3-phenylprop-2-enamide?

(E)-N-[[(1R,13R,16S)-22-hydroxy-5-[hydroxy(prop-2-enoxy)methoxy]-21-methoxy-6,20-dimethyl-8,10-dioxa-14-aza-24-azanidahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-13-yl]methyl]-3-phenylprop-2-enamide has a molecular weight of 654.74 g/mol, XLogP of 4.75, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[[(1R,13R,16S)-22-hydroxy-5-[hydroxy(prop-2-enoxy)methoxy]-21-methoxy-6,20-dimethyl-8,10-dioxa-14-aza-24-azanidahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-13-yl]methyl]-3-phenylprop-2-enamide is sourced from PubChem (CID 142096687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).