[(1R,3S,11S,12R,14R,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] hexadecanoate

C56H72N4O11S — CID 91355677

About [(1R,3S,11S,12R,14R,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] hexadecanoate

[(1R,3S,11S,12R,14R,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] hexadecanoate (PubChem CID 91355677) has the molecular formula C56H72N4O11S and a molecular weight of 1009.28 g/mol. Its IUPAC name is [(1R,3S,11S,12R,14R,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] hexadecanoate.

Molecular Properties

• Compound Name: [(1R,3S,11S,12R,14R,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] hexadecanoate
• PubChem CID: 91355677
• Molecular Formula: C56H72N4O11S
• Molecular Weight: 1009.28 g/mol
• Exact Mass: 1008.49
• IUPAC Name: [(1R,3S,11S,12R,14R,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] hexadecanoate
• SMILES: CCCCCCCCCCCCCCCC(=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/C56H72N4O11S/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-43(62)71-42-26-35-22-23-58-56(37(35)27-41(42)65-6)30-72-54-46-45(53-52(68-31-69-53)33(3)51(46)70-34(4)61)40(29-67-55(56)64)60-39(28-57)38-25-36-24-32(2)50(66-7)49(63)44(36)47(48(54)60)59(38)5/h24,26-27,38-40,47-48,54,58,63H,8-23,25,29-31H2,1-7H3/t38-,39-,40-,47-,48?,54+,56+/m0/s1
• InChIKey: RRMRPKRUFLSUQY-BORWYKFTSA-N
• XLogP: 9.67
• TPSA: 178.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 18
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1009.28
LogP ≤ 5	9.67
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,3S,11S,12R,14R,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] hexadecanoate?

The IUPAC name of [(1R,3S,11S,12R,14R,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] hexadecanoate (CID 91355677) is [(1R,3S,11S,12R,14R,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] hexadecanoate.

What is the SMILES notation for [(1R,3S,11S,12R,14R,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] hexadecanoate?

The canonical SMILES for [(1R,3S,11S,12R,14R,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] hexadecanoate is CCCCCCCCCCCCCCCC(=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,3S,11S,12R,14R,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] hexadecanoate?

The InChIKey is RRMRPKRUFLSUQY-BORWYKFTSA-N. The full InChI is InChI=1S/C56H72N4O11S/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-43(62)71-42-26-35-22-23-58-56(37(35)27-41(42)65-6)30-72-54-46-45(53-52(68-31-69-53)33(3)51(46)70-34(4)61)40(29-67-55(56)64)60-39(28-57)38-25-36-24-32(2)50(66-7)49(63)44(36)47(48(54)60)59(38)5/h24,26-27,38-40,47-48,54,58,63H,8-23,25,29-31H2,1-7H3/t38-,39-,40-,47-,48?,54+,56+/m0/s1.

What are the key properties of [(1R,3S,11S,12R,14R,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] hexadecanoate?

[(1R,3S,11S,12R,14R,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] hexadecanoate has a molecular weight of 1009.28 g/mol, XLogP of 9.67, 18 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,3S,11S,12R,14R,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] hexadecanoate is sourced from PubChem (CID 91355677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).