ethenyl (1R,3R,11S,12R,26R)-22-acetyloxy-12-cyano-5-ethenoxycarbonyloxy-6-methoxy-7,21,30-trimethyl-27-oxospiro[17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaene-26,1'-4,9-dihydro-3H-pyrido[3,4-b]indole]-2'-carboxylate

C47H45N5O12S — CID 163435668

About ethenyl (1R,3R,11S,12R,26R)-22-acetyloxy-12-cyano-5-ethenoxycarbonyloxy-6-methoxy-7,21,30-trimethyl-27-oxospiro[17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaene-26,1'-4,9-dihydro-3H-pyrido[3,4-b]indole]-2'-carboxylate

ethenyl (1R,3R,11S,12R,26R)-22-acetyloxy-12-cyano-5-ethenoxycarbonyloxy-6-methoxy-7,21,30-trimethyl-27-oxospiro[17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaene-26,1'-4,9-dihydro-3H-pyrido[3,4-b]indole]-2'-carboxylate (PubChem CID 163435668) has the molecular formula C47H45N5O12S and a molecular weight of 903.97 g/mol. Its IUPAC name is ethenyl (1R,3R,11S,12R,26R)-22-acetyloxy-12-cyano-5-ethenoxycarbonyloxy-6-methoxy-7,21,30-trimethyl-27-oxospiro[17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaene-26,1'-4,9-dihydro-3H-pyrido[3,4-b]indole]-2'-carboxylate.

Molecular Properties

• Compound Name: ethenyl (1R,3R,11S,12R,26R)-22-acetyloxy-12-cyano-5-ethenoxycarbonyloxy-6-methoxy-7,21,30-trimethyl-27-oxospiro[17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaene-26,1'-4,9-dihydro-3H-pyrido[3,4-b]indole]-2'-carboxylate
• PubChem CID: 163435668
• Molecular Formula: C47H45N5O12S
• Molecular Weight: 903.97 g/mol
• Exact Mass: 903.28
• IUPAC Name: ethenyl (1R,3R,11S,12R,26R)-22-acetyloxy-12-cyano-5-ethenoxycarbonyloxy-6-methoxy-7,21,30-trimethyl-27-oxospiro[17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaene-26,1'-4,9-dihydro-3H-pyrido[3,4-b]indole]-2'-carboxylate
• SMILES: C=COC(=O)Oc1c(OC)c(C)cc2c1[C@@H]1C3[C@@H]4SC[C@]5(C(=O)OCC(c6c7c(c(C)c(OC(C)=O)c64)OCO7)N3[C@@H](C#N)[C@H](C2)N1C)c1[nH]c2ccccc2c1CCN5C(=O)OC=C
• InChI: InChI=1S/C47H45N5O12S/c1-8-58-45(55)51-15-14-27-26-12-10-11-13-28(26)49-43(27)47(51)20-65-42-34-33(40-39(61-21-62-40)23(4)38(34)63-24(5)53)31(19-60-44(47)54)52-30(18-48)29-17-25-16-22(3)37(57-7)41(64-46(56)59-9-2)32(25)35(36(42)52)50(29)6/h8-13,16,29-31,35-36,42,49H,1-2,14-15,17,19-21H2,3-7H3/t29-,30-,31?,35+,36?,42+,47+/m0/s1
• InChIKey: AUGXVDSPGHENCG-KWAROTPXSA-N
• XLogP: 6.70
• TPSA: 191.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 16
• Rotatable Bonds: 5
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	903.97
LogP ≤ 5	6.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethenyl (1R,3R,11S,12R,26R)-22-acetyloxy-12-cyano-5-ethenoxycarbonyloxy-6-methoxy-7,21,30-trimethyl-27-oxospiro[17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaene-26,1'-4,9-dihydro-3H-pyrido[3,4-b]indole]-2'-carboxylate?

The IUPAC name of ethenyl (1R,3R,11S,12R,26R)-22-acetyloxy-12-cyano-5-ethenoxycarbonyloxy-6-methoxy-7,21,30-trimethyl-27-oxospiro[17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaene-26,1'-4,9-dihydro-3H-pyrido[3,4-b]indole]-2'-carboxylate (CID 163435668) is ethenyl (1R,3R,11S,12R,26R)-22-acetyloxy-12-cyano-5-ethenoxycarbonyloxy-6-methoxy-7,21,30-trimethyl-27-oxospiro[17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaene-26,1'-4,9-dihydro-3H-pyrido[3,4-b]indole]-2'-carboxylate.

What is the SMILES notation for ethenyl (1R,3R,11S,12R,26R)-22-acetyloxy-12-cyano-5-ethenoxycarbonyloxy-6-methoxy-7,21,30-trimethyl-27-oxospiro[17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaene-26,1'-4,9-dihydro-3H-pyrido[3,4-b]indole]-2'-carboxylate?

The canonical SMILES for ethenyl (1R,3R,11S,12R,26R)-22-acetyloxy-12-cyano-5-ethenoxycarbonyloxy-6-methoxy-7,21,30-trimethyl-27-oxospiro[17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaene-26,1'-4,9-dihydro-3H-pyrido[3,4-b]indole]-2'-carboxylate is C=COC(=O)Oc1c(OC)c(C)cc2c1[C@@H]1C3[C@@H]4SC[C@]5(C(=O)OCC(c6c7c(c(C)c(OC(C)=O)c64)OCO7)N3[C@@H](C#N)[C@H](C2)N1C)c1[nH]c2ccccc2c1CCN5C(=O)OC=C.

What is the InChIKey of ethenyl (1R,3R,11S,12R,26R)-22-acetyloxy-12-cyano-5-ethenoxycarbonyloxy-6-methoxy-7,21,30-trimethyl-27-oxospiro[17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaene-26,1'-4,9-dihydro-3H-pyrido[3,4-b]indole]-2'-carboxylate?

The InChIKey is AUGXVDSPGHENCG-KWAROTPXSA-N. The full InChI is InChI=1S/C47H45N5O12S/c1-8-58-45(55)51-15-14-27-26-12-10-11-13-28(26)49-43(27)47(51)20-65-42-34-33(40-39(61-21-62-40)23(4)38(34)63-24(5)53)31(19-60-44(47)54)52-30(18-48)29-17-25-16-22(3)37(57-7)41(64-46(56)59-9-2)32(25)35(36(42)52)50(29)6/h8-13,16,29-31,35-36,42,49H,1-2,14-15,17,19-21H2,3-7H3/t29-,30-,31?,35+,36?,42+,47+/m0/s1.

What are the key properties of ethenyl (1R,3R,11S,12R,26R)-22-acetyloxy-12-cyano-5-ethenoxycarbonyloxy-6-methoxy-7,21,30-trimethyl-27-oxospiro[17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaene-26,1'-4,9-dihydro-3H-pyrido[3,4-b]indole]-2'-carboxylate?

ethenyl (1R,3R,11S,12R,26R)-22-acetyloxy-12-cyano-5-ethenoxycarbonyloxy-6-methoxy-7,21,30-trimethyl-27-oxospiro[17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaene-26,1'-4,9-dihydro-3H-pyrido[3,4-b]indole]-2'-carboxylate has a molecular weight of 903.97 g/mol, XLogP of 6.70, 5 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for ethenyl (1R,3R,11S,12R,26R)-22-acetyloxy-12-cyano-5-ethenoxycarbonyloxy-6-methoxy-7,21,30-trimethyl-27-oxospiro[17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaene-26,1'-4,9-dihydro-3H-pyrido[3,4-b]indole]-2'-carboxylate is sourced from PubChem (CID 163435668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).