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]-5-(oxan-4-ylmethoxy)-1H-indole-2-carboxamide

C43H51N5O9 — CID 11556827

About 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]-5-(oxan-4-ylmethoxy)-1H-indole-2-carboxamide

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]-5-(oxan-4-ylmethoxy)-1H-indole-2-carboxamide (PubChem CID 11556827) has the molecular formula C43H51N5O9 and a molecular weight of 781.91 g/mol. Its IUPAC name is 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]-5-(oxan-4-ylmethoxy)-1H-indole-2-carboxamide.

Molecular Properties

• Compound Name: 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]-5-(oxan-4-ylmethoxy)-1H-indole-2-carboxamide
• PubChem CID: 11556827
• Molecular Formula: C43H51N5O9
• Molecular Weight: 781.91 g/mol
• Exact Mass: 781.37
• IUPAC Name: 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]-5-(oxan-4-ylmethoxy)-1H-indole-2-carboxamide
• 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)c4cc5cc(OCC6CCOCC6)ccc5[nH]4)N3[C@@H](C#N)[C@H](C2)N1C
• InChI: InChI=1S/C43H51N5O9/c1-21-39(52-4)26-17-31-36-35-27(40(53-5)22(2)42(55-7)38(35)50)16-30(47(36)3)32(18-44)48(31)33(34(26)37(49)41(21)54-6)19-45-43(51)29-15-24-14-25(8-9-28(24)46-29)57-20-23-10-12-56-13-11-23/h8-9,14-15,23,30-33,36,46,49-50H,10-13,16-17,19-20H2,1-7H3,(H,45,51)/t30-,31-,32-,33-,36-/m0/s1
• InChIKey: BPJNNOFLOHQFNS-XOSLRORVSA-N
• XLogP: 5.24
• TPSA: 171.00 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	781.91
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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]-5-(oxan-4-ylmethoxy)-1H-indole-2-carboxamide?

The IUPAC name of 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]-5-(oxan-4-ylmethoxy)-1H-indole-2-carboxamide (CID 11556827) is 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]-5-(oxan-4-ylmethoxy)-1H-indole-2-carboxamide.

What is the SMILES notation for 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]-5-(oxan-4-ylmethoxy)-1H-indole-2-carboxamide?

The canonical SMILES for 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]-5-(oxan-4-ylmethoxy)-1H-indole-2-carboxamide 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)c4cc5cc(OCC6CCOCC6)ccc5[nH]4)N3[C@@H](C#N)[C@H](C2)N1C.

What is the InChIKey of 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]-5-(oxan-4-ylmethoxy)-1H-indole-2-carboxamide?

The InChIKey is BPJNNOFLOHQFNS-XOSLRORVSA-N. The full InChI is InChI=1S/C43H51N5O9/c1-21-39(52-4)26-17-31-36-35-27(40(53-5)22(2)42(55-7)38(35)50)16-30(47(36)3)32(18-44)48(31)33(34(26)37(49)41(21)54-6)19-45-43(51)29-15-24-14-25(8-9-28(24)46-29)57-20-23-10-12-56-13-11-23/h8-9,14-15,23,30-33,36,46,49-50H,10-13,16-17,19-20H2,1-7H3,(H,45,51)/t30-,31-,32-,33-,36-/m0/s1.

What are the key properties of 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]-5-(oxan-4-ylmethoxy)-1H-indole-2-carboxamide?

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]-5-(oxan-4-ylmethoxy)-1H-indole-2-carboxamide has a molecular weight of 781.91 g/mol, XLogP of 5.24, 10 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 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]-5-(oxan-4-ylmethoxy)-1H-indole-2-carboxamide is sourced from PubChem (CID 11556827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).