[(1R,3R,11S,12S,14R,26R)-22-acetyloxy-5-hexadecanoyloxy-12-hydroxy-6,7'-dimethoxy-7,21-dimethyl-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

C70H101N3O13S — CID 88871627

About [(1R,3R,11S,12S,14R,26R)-22-acetyloxy-5-hexadecanoyloxy-12-hydroxy-6,7'-dimethoxy-7,21-dimethyl-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,3R,11S,12S,14R,26R)-22-acetyloxy-5-hexadecanoyloxy-12-hydroxy-6,7'-dimethoxy-7,21-dimethyl-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 88871627) has the molecular formula C70H101N3O13S and a molecular weight of 1224.65 g/mol. Its IUPAC name is [(1R,3R,11S,12S,14R,26R)-22-acetyloxy-5-hexadecanoyloxy-12-hydroxy-6,7'-dimethoxy-7,21-dimethyl-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,3R,11S,12S,14R,26R)-22-acetyloxy-5-hexadecanoyloxy-12-hydroxy-6,7'-dimethoxy-7,21-dimethyl-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: 88871627
• Molecular Formula: C70H101N3O13S
• Molecular Weight: 1224.65 g/mol
• Exact Mass: 1223.71
• IUPAC Name: [(1R,3R,11S,12S,14R,26R)-22-acetyloxy-5-hexadecanoyloxy-12-hydroxy-6,7'-dimethoxy-7,21-dimethyl-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]3N[C@@H](Cc4cc(C)c(OC)c(OC(=O)CCCCCCCCCCCCCCC)c43)[C@@H]1O)OCO5)NCC2
• InChI: InChI=1S/C70H101N3O13S/c1-8-10-12-14-16-18-20-22-24-26-28-30-32-34-55(75)85-54-40-48-36-37-71-70(50(48)41-53(54)79-6)43-87-67-59-58(65-64(82-44-83-65)46(4)63(59)84-47(5)74)52(42-81-69(70)78)73-61(67)60-57-49(39-51(72-60)68(73)77)38-45(3)62(80-7)66(57)86-56(76)35-33-31-29-27-25-23-21-19-17-15-13-11-9-2/h38,40-41,51-52,60-61,67-68,71-72,77H,8-37,39,42-44H2,1-7H3/t51-,52-,60+,61?,67+,68-,70+/m0/s1
• InChIKey: ZSZLCGMUZONALX-AUBXJOSYSA-N
• XLogP: 14.43
• TPSA: 189.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 17
• Rotatable Bonds: 33
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1224.65
LogP ≤ 5	14.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'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,11S,12S,14R,26R)-22-acetyloxy-5-hexadecanoyloxy-12-hydroxy-6,7'-dimethoxy-7,21-dimethyl-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,3R,11S,12S,14R,26R)-22-acetyloxy-5-hexadecanoyloxy-12-hydroxy-6,7'-dimethoxy-7,21-dimethyl-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 88871627) is [(1R,3R,11S,12S,14R,26R)-22-acetyloxy-5-hexadecanoyloxy-12-hydroxy-6,7'-dimethoxy-7,21-dimethyl-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,3R,11S,12S,14R,26R)-22-acetyloxy-5-hexadecanoyloxy-12-hydroxy-6,7'-dimethoxy-7,21-dimethyl-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,3R,11S,12S,14R,26R)-22-acetyloxy-5-hexadecanoyloxy-12-hydroxy-6,7'-dimethoxy-7,21-dimethyl-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]3N[C@@H](Cc4cc(C)c(OC)c(OC(=O)CCCCCCCCCCCCCCC)c43)[C@@H]1O)OCO5)NCC2.

What is the InChIKey of [(1R,3R,11S,12S,14R,26R)-22-acetyloxy-5-hexadecanoyloxy-12-hydroxy-6,7'-dimethoxy-7,21-dimethyl-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 ZSZLCGMUZONALX-AUBXJOSYSA-N. The full InChI is InChI=1S/C70H101N3O13S/c1-8-10-12-14-16-18-20-22-24-26-28-30-32-34-55(75)85-54-40-48-36-37-71-70(50(48)41-53(54)79-6)43-87-67-59-58(65-64(82-44-83-65)46(4)63(59)84-47(5)74)52(42-81-69(70)78)73-61(67)60-57-49(39-51(72-60)68(73)77)38-45(3)62(80-7)66(57)86-56(76)35-33-31-29-27-25-23-21-19-17-15-13-11-9-2/h38,40-41,51-52,60-61,67-68,71-72,77H,8-37,39,42-44H2,1-7H3/t51-,52-,60+,61?,67+,68-,70+/m0/s1.

What are the key properties of [(1R,3R,11S,12S,14R,26R)-22-acetyloxy-5-hexadecanoyloxy-12-hydroxy-6,7'-dimethoxy-7,21-dimethyl-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,3R,11S,12S,14R,26R)-22-acetyloxy-5-hexadecanoyloxy-12-hydroxy-6,7'-dimethoxy-7,21-dimethyl-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 1224.65 g/mol, XLogP of 14.43, 33 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,3R,11S,12S,14R,26R)-22-acetyloxy-5-hexadecanoyloxy-12-hydroxy-6,7'-dimethoxy-7,21-dimethyl-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 88871627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).