(E)-N-[[(1R,2S,10R,12R,13S)-12-cyano-8,19-dihydroxy-5,7,16,18-tetramethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,7,15(20),16,18-hexaen-10-yl]methyl]-3-[4-(oxan-4-yloxy)phenyl]prop-2-enamide

C42H50N4O9 — CID 11600232

About (E)-N-[[(1R,2S,10R,12R,13S)-12-cyano-8,19-dihydroxy-5,7,16,18-tetramethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,7,15(20),16,18-hexaen-10-yl]methyl]-3-[4-(oxan-4-yloxy)phenyl]prop-2-enamide

(E)-N-[[(1R,2S,10R,12R,13S)-12-cyano-8,19-dihydroxy-5,7,16,18-tetramethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,7,15(20),16,18-hexaen-10-yl]methyl]-3-[4-(oxan-4-yloxy)phenyl]prop-2-enamide (PubChem CID 11600232) has the molecular formula C42H50N4O9 and a molecular weight of 754.88 g/mol. Its IUPAC name is (E)-N-[[(1R,2S,10R,12R,13S)-12-cyano-8,19-dihydroxy-5,7,16,18-tetramethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,7,15(20),16,18-hexaen-10-yl]methyl]-3-[4-(oxan-4-yloxy)phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[[(1R,2S,10R,12R,13S)-12-cyano-8,19-dihydroxy-5,7,16,18-tetramethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,7,15(20),16,18-hexaen-10-yl]methyl]-3-[4-(oxan-4-yloxy)phenyl]prop-2-enamide
• PubChem CID: 11600232
• Molecular Formula: C42H50N4O9
• Molecular Weight: 754.88 g/mol
• Exact Mass: 754.36
• IUPAC Name: (E)-N-[[(1R,2S,10R,12R,13S)-12-cyano-8,19-dihydroxy-5,7,16,18-tetramethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,7,15(20),16,18-hexaen-10-yl]methyl]-3-[4-(oxan-4-yloxy)phenyl]prop-2-enamide
• SMILES: COc1c(C)c(OC)c2c(c1O)[C@@H]1[C@@H]3Cc4c(OC)c(C)c(OC)c(O)c4[C@H](CNC(=O)/C=C/c4ccc(OC5CCOCC5)cc4)N3[C@@H](C#N)[C@H](C2)N1C
• InChI: InChI=1S/C42H50N4O9/c1-22-39(50-4)27-19-30-36-35-28(40(51-5)23(2)42(53-7)38(35)49)18-29(45(36)3)31(20-43)46(30)32(34(27)37(48)41(22)52-6)21-44-33(47)13-10-24-8-11-25(12-9-24)55-26-14-16-54-17-15-26/h8-13,26,29-32,36,48-49H,14-19,21H2,1-7H3,(H,44,47)/b13-10+/t29-,30-,31-,32-,36-/m0/s1
• InChIKey: WEBGSIKHJUZJCE-BJIYZQHBSA-N
• XLogP: 4.91
• TPSA: 155.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	754.88
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-N-[[(1R,2S,10R,12R,13S)-12-cyano-8,19-dihydroxy-5,7,16,18-tetramethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,7,15(20),16,18-hexaen-10-yl]methyl]-3-[4-(oxan-4-yloxy)phenyl]prop-2-enamide?

The IUPAC name of (E)-N-[[(1R,2S,10R,12R,13S)-12-cyano-8,19-dihydroxy-5,7,16,18-tetramethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,7,15(20),16,18-hexaen-10-yl]methyl]-3-[4-(oxan-4-yloxy)phenyl]prop-2-enamide (CID 11600232) is (E)-N-[[(1R,2S,10R,12R,13S)-12-cyano-8,19-dihydroxy-5,7,16,18-tetramethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,7,15(20),16,18-hexaen-10-yl]methyl]-3-[4-(oxan-4-yloxy)phenyl]prop-2-enamide.

What is the SMILES notation for (E)-N-[[(1R,2S,10R,12R,13S)-12-cyano-8,19-dihydroxy-5,7,16,18-tetramethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,7,15(20),16,18-hexaen-10-yl]methyl]-3-[4-(oxan-4-yloxy)phenyl]prop-2-enamide?

The canonical SMILES for (E)-N-[[(1R,2S,10R,12R,13S)-12-cyano-8,19-dihydroxy-5,7,16,18-tetramethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,7,15(20),16,18-hexaen-10-yl]methyl]-3-[4-(oxan-4-yloxy)phenyl]prop-2-enamide is COc1c(C)c(OC)c2c(c1O)[C@@H]1[C@@H]3Cc4c(OC)c(C)c(OC)c(O)c4[C@H](CNC(=O)/C=C/c4ccc(OC5CCOCC5)cc4)N3[C@@H](C#N)[C@H](C2)N1C.

What is the InChIKey of (E)-N-[[(1R,2S,10R,12R,13S)-12-cyano-8,19-dihydroxy-5,7,16,18-tetramethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,7,15(20),16,18-hexaen-10-yl]methyl]-3-[4-(oxan-4-yloxy)phenyl]prop-2-enamide?

The InChIKey is WEBGSIKHJUZJCE-BJIYZQHBSA-N. The full InChI is InChI=1S/C42H50N4O9/c1-22-39(50-4)27-19-30-36-35-28(40(51-5)23(2)42(53-7)38(35)49)18-29(45(36)3)31(20-43)46(30)32(34(27)37(48)41(22)52-6)21-44-33(47)13-10-24-8-11-25(12-9-24)55-26-14-16-54-17-15-26/h8-13,26,29-32,36,48-49H,14-19,21H2,1-7H3,(H,44,47)/b13-10+/t29-,30-,31-,32-,36-/m0/s1.

What are the key properties of (E)-N-[[(1R,2S,10R,12R,13S)-12-cyano-8,19-dihydroxy-5,7,16,18-tetramethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,7,15(20),16,18-hexaen-10-yl]methyl]-3-[4-(oxan-4-yloxy)phenyl]prop-2-enamide?

(E)-N-[[(1R,2S,10R,12R,13S)-12-cyano-8,19-dihydroxy-5,7,16,18-tetramethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,7,15(20),16,18-hexaen-10-yl]methyl]-3-[4-(oxan-4-yloxy)phenyl]prop-2-enamide has a molecular weight of 754.88 g/mol, XLogP of 4.91, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[[(1R,2S,10R,12R,13S)-12-cyano-8,19-dihydroxy-5,7,16,18-tetramethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,7,15(20),16,18-hexaen-10-yl]methyl]-3-[4-(oxan-4-yloxy)phenyl]prop-2-enamide is sourced from PubChem (CID 11600232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).