[(1R,3R,11R,12R,14S,26R)-22-acetyloxy-12-cyano-5-hydroxy-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] 2-methylheptanoate

C48H56N4O11S — CID 58641635

About [(1R,3R,11R,12R,14S,26R)-22-acetyloxy-12-cyano-5-hydroxy-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] 2-methylheptanoate

[(1R,3R,11R,12R,14S,26R)-22-acetyloxy-12-cyano-5-hydroxy-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] 2-methylheptanoate (PubChem CID 58641635) has the molecular formula C48H56N4O11S and a molecular weight of 897.06 g/mol. Its IUPAC name is [(1R,3R,11R,12R,14S,26R)-22-acetyloxy-12-cyano-5-hydroxy-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] 2-methylheptanoate.

Molecular Properties

• Compound Name: [(1R,3R,11R,12R,14S,26R)-22-acetyloxy-12-cyano-5-hydroxy-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] 2-methylheptanoate
• PubChem CID: 58641635
• Molecular Formula: C48H56N4O11S
• Molecular Weight: 897.06 g/mol
• Exact Mass: 896.37
• IUPAC Name: [(1R,3R,11R,12R,14S,26R)-22-acetyloxy-12-cyano-5-hydroxy-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] 2-methylheptanoate
• SMILES: CCCCCC(C)C(=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)c4O)C[C@H]([C@@H]1C#N)N3C)OCO5)NCC2
• InChI: InChI=1S/C48H56N4O11S/c1-9-10-11-12-23(2)46(55)63-34-17-27-13-14-50-48(29(27)18-33(34)57-7)21-64-45-37-36(44-43(60-22-61-44)25(4)42(37)62-26(5)53)32(20-59-47(48)56)52-31(19-49)30-16-28-15-24(3)41(58-8)40(54)35(28)38(39(45)52)51(30)6/h15,17-18,23,30-32,38-39,45,50,54H,9-14,16,20-22H2,1-8H3/t23?,30-,31+,32-,38-,39?,45-,48-/m1/s1
• InChIKey: CSPCEIGSOHVYNO-HNWMGQIHSA-N
• XLogP: 6.40
• TPSA: 178.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 9
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	897.06
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1R,3R,11R,12R,14S,26R)-22-acetyloxy-12-cyano-5-hydroxy-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] 2-methylheptanoate?

The IUPAC name of [(1R,3R,11R,12R,14S,26R)-22-acetyloxy-12-cyano-5-hydroxy-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] 2-methylheptanoate (CID 58641635) is [(1R,3R,11R,12R,14S,26R)-22-acetyloxy-12-cyano-5-hydroxy-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] 2-methylheptanoate.

What is the SMILES notation for [(1R,3R,11R,12R,14S,26R)-22-acetyloxy-12-cyano-5-hydroxy-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] 2-methylheptanoate?

The canonical SMILES for [(1R,3R,11R,12R,14S,26R)-22-acetyloxy-12-cyano-5-hydroxy-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] 2-methylheptanoate is CCCCCC(C)C(=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)c4O)C[C@H]([C@@H]1C#N)N3C)OCO5)NCC2.

What is the InChIKey of [(1R,3R,11R,12R,14S,26R)-22-acetyloxy-12-cyano-5-hydroxy-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] 2-methylheptanoate?

The InChIKey is CSPCEIGSOHVYNO-HNWMGQIHSA-N. The full InChI is InChI=1S/C48H56N4O11S/c1-9-10-11-12-23(2)46(55)63-34-17-27-13-14-50-48(29(27)18-33(34)57-7)21-64-45-37-36(44-43(60-22-61-44)25(4)42(37)62-26(5)53)32(20-59-47(48)56)52-31(19-49)30-16-28-15-24(3)41(58-8)40(54)35(28)38(39(45)52)51(30)6/h15,17-18,23,30-32,38-39,45,50,54H,9-14,16,20-22H2,1-8H3/t23?,30-,31+,32-,38-,39?,45-,48-/m1/s1.

What are the key properties of [(1R,3R,11R,12R,14S,26R)-22-acetyloxy-12-cyano-5-hydroxy-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] 2-methylheptanoate?

[(1R,3R,11R,12R,14S,26R)-22-acetyloxy-12-cyano-5-hydroxy-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] 2-methylheptanoate has a molecular weight of 897.06 g/mol, XLogP of 6.40, 9 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,3R,11R,12R,14S,26R)-22-acetyloxy-12-cyano-5-hydroxy-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] 2-methylheptanoate is sourced from PubChem (CID 58641635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).