[(1R,3R,11R,12R,14R,26R)-22-acetyloxy-5-butanoyloxy-12-cyano-6,7'-dimethoxy-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'-3,4-dihydro-2H-isoquinoline]-6'-yl] butanoate

C48H54N4O12S — CID 173465566

About [(1R,3R,11R,12R,14R,26R)-22-acetyloxy-5-butanoyloxy-12-cyano-6,7'-dimethoxy-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'-3,4-dihydro-2H-isoquinoline]-6'-yl] butanoate

[(1R,3R,11R,12R,14R,26R)-22-acetyloxy-5-butanoyloxy-12-cyano-6,7'-dimethoxy-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'-3,4-dihydro-2H-isoquinoline]-6'-yl] butanoate (PubChem CID 173465566) has the molecular formula C48H54N4O12S and a molecular weight of 911.04 g/mol. Its IUPAC name is [(1R,3R,11R,12R,14R,26R)-22-acetyloxy-5-butanoyloxy-12-cyano-6,7'-dimethoxy-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'-3,4-dihydro-2H-isoquinoline]-6'-yl] butanoate.

Molecular Properties

• Compound Name: [(1R,3R,11R,12R,14R,26R)-22-acetyloxy-5-butanoyloxy-12-cyano-6,7'-dimethoxy-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'-3,4-dihydro-2H-isoquinoline]-6'-yl] butanoate
• PubChem CID: 173465566
• Molecular Formula: C48H54N4O12S
• Molecular Weight: 911.04 g/mol
• Exact Mass: 910.35
• IUPAC Name: [(1R,3R,11R,12R,14R,26R)-22-acetyloxy-5-butanoyloxy-12-cyano-6,7'-dimethoxy-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'-3,4-dihydro-2H-isoquinoline]-6'-yl] butanoate
• SMILES: CCCC(=O)Oc1cc2c(cc1OC)[C@@]1(CS[C@@H]3c4c(OC(C)=O)c(C)c5c(c4[C@H](COC1=O)N1C3[C@H]3c4c(cc(C)c(OC)c4OC(=O)CCC)C[C@H]([C@@H]1C#N)N3C)OCO5)NCC2
• InChI: InChI=1S/C48H54N4O12S/c1-9-11-34(54)63-33-17-26-13-14-50-48(28(26)18-32(33)57-7)21-65-46-38-37(44-43(60-22-61-44)24(4)42(38)62-25(5)53)31(20-59-47(48)56)52-30(19-49)29-16-27-15-23(3)41(58-8)45(64-35(55)12-10-2)36(27)39(40(46)52)51(29)6/h15,17-18,29-31,39-40,46,50H,9-14,16,20-22H2,1-8H3/t29-,30+,31+,39-,40?,46-,48-/m1/s1
• InChIKey: NURGHSKNGFNKLL-SCTUINFGSA-N
• XLogP: 5.99
• TPSA: 184.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 17
• Rotatable Bonds: 9
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	911.04
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R,3R,11R,12R,14R,26R)-22-acetyloxy-5-butanoyloxy-12-cyano-6,7'-dimethoxy-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'-3,4-dihydro-2H-isoquinoline]-6'-yl] butanoate?

The IUPAC name of [(1R,3R,11R,12R,14R,26R)-22-acetyloxy-5-butanoyloxy-12-cyano-6,7'-dimethoxy-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'-3,4-dihydro-2H-isoquinoline]-6'-yl] butanoate (CID 173465566) is [(1R,3R,11R,12R,14R,26R)-22-acetyloxy-5-butanoyloxy-12-cyano-6,7'-dimethoxy-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'-3,4-dihydro-2H-isoquinoline]-6'-yl] butanoate.

What is the SMILES notation for [(1R,3R,11R,12R,14R,26R)-22-acetyloxy-5-butanoyloxy-12-cyano-6,7'-dimethoxy-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'-3,4-dihydro-2H-isoquinoline]-6'-yl] butanoate?

The canonical SMILES for [(1R,3R,11R,12R,14R,26R)-22-acetyloxy-5-butanoyloxy-12-cyano-6,7'-dimethoxy-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'-3,4-dihydro-2H-isoquinoline]-6'-yl] butanoate is CCCC(=O)Oc1cc2c(cc1OC)[C@@]1(CS[C@@H]3c4c(OC(C)=O)c(C)c5c(c4[C@H](COC1=O)N1C3[C@H]3c4c(cc(C)c(OC)c4OC(=O)CCC)C[C@H]([C@@H]1C#N)N3C)OCO5)NCC2.

What is the InChIKey of [(1R,3R,11R,12R,14R,26R)-22-acetyloxy-5-butanoyloxy-12-cyano-6,7'-dimethoxy-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'-3,4-dihydro-2H-isoquinoline]-6'-yl] butanoate?

The InChIKey is NURGHSKNGFNKLL-SCTUINFGSA-N. The full InChI is InChI=1S/C48H54N4O12S/c1-9-11-34(54)63-33-17-26-13-14-50-48(28(26)18-32(33)57-7)21-65-46-38-37(44-43(60-22-61-44)24(4)42(38)62-25(5)53)31(20-59-47(48)56)52-30(19-49)29-16-27-15-23(3)41(58-8)45(64-35(55)12-10-2)36(27)39(40(46)52)51(29)6/h15,17-18,29-31,39-40,46,50H,9-14,16,20-22H2,1-8H3/t29-,30+,31+,39-,40?,46-,48-/m1/s1.

What are the key properties of [(1R,3R,11R,12R,14R,26R)-22-acetyloxy-5-butanoyloxy-12-cyano-6,7'-dimethoxy-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'-3,4-dihydro-2H-isoquinoline]-6'-yl] butanoate?

[(1R,3R,11R,12R,14R,26R)-22-acetyloxy-5-butanoyloxy-12-cyano-6,7'-dimethoxy-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'-3,4-dihydro-2H-isoquinoline]-6'-yl] butanoate has a molecular weight of 911.04 g/mol, XLogP of 5.99, 9 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,3R,11R,12R,14R,26R)-22-acetyloxy-5-butanoyloxy-12-cyano-6,7'-dimethoxy-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'-3,4-dihydro-2H-isoquinoline]-6'-yl] butanoate is sourced from PubChem (CID 173465566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).