[(1R,3S,11R,12R,14S,26R)-22-acetyloxy-12-cyano-5-hexadecanoyloxy-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

C71H100N4O12S — CID 59383993

About [(1R,3S,11R,12R,14S,26R)-22-acetyloxy-12-cyano-5-hexadecanoyloxy-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,3S,11R,12R,14S,26R)-22-acetyloxy-12-cyano-5-hexadecanoyloxy-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 59383993) has the molecular formula C71H100N4O12S and a molecular weight of 1233.66 g/mol. Its IUPAC name is [(1R,3S,11R,12R,14S,26R)-22-acetyloxy-12-cyano-5-hexadecanoyloxy-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,3S,11R,12R,14S,26R)-22-acetyloxy-12-cyano-5-hexadecanoyloxy-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: 59383993
• Molecular Formula: C71H100N4O12S
• Molecular Weight: 1233.66 g/mol
• Exact Mass: 1232.71
• IUPAC Name: [(1R,3S,11R,12R,14S,26R)-22-acetyloxy-12-cyano-5-hexadecanoyloxy-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]1C#N)OCO5)NCC2
• InChI: InChI=1S/C71H100N4O12S/c1-8-10-12-14-16-18-20-22-24-26-28-30-32-34-57(77)86-56-40-49-36-37-73-71(51(49)41-55(56)80-6)44-88-69-61-60(67-66(83-45-84-67)47(4)65(61)85-48(5)76)54(43-82-70(71)79)75-53(42-72)52-39-50-38-46(3)64(81-7)68(59(50)62(74-52)63(69)75)87-58(78)35-33-31-29-27-25-23-21-19-17-15-13-11-9-2/h38,40-41,52-54,62-63,69,73-74H,8-37,39,43-45H2,1-7H3/t52-,53+,54-,62+,63?,69-,71-/m1/s1
• InChIKey: UYKFKXVZBMHGPP-IJCQRGNGSA-N
• XLogP: 15.01
• TPSA: 193.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 33
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1233.66
LogP ≤ 5	15.01
H-Bond Donors ≤ 5	2
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,3S,11R,12R,14S,26R)-22-acetyloxy-12-cyano-5-hexadecanoyloxy-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,3S,11R,12R,14S,26R)-22-acetyloxy-12-cyano-5-hexadecanoyloxy-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 59383993) is [(1R,3S,11R,12R,14S,26R)-22-acetyloxy-12-cyano-5-hexadecanoyloxy-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,3S,11R,12R,14S,26R)-22-acetyloxy-12-cyano-5-hexadecanoyloxy-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,3S,11R,12R,14S,26R)-22-acetyloxy-12-cyano-5-hexadecanoyloxy-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]1C#N)OCO5)NCC2.

What is the InChIKey of [(1R,3S,11R,12R,14S,26R)-22-acetyloxy-12-cyano-5-hexadecanoyloxy-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 UYKFKXVZBMHGPP-IJCQRGNGSA-N. The full InChI is InChI=1S/C71H100N4O12S/c1-8-10-12-14-16-18-20-22-24-26-28-30-32-34-57(77)86-56-40-49-36-37-73-71(51(49)41-55(56)80-6)44-88-69-61-60(67-66(83-45-84-67)47(4)65(61)85-48(5)76)54(43-82-70(71)79)75-53(42-72)52-39-50-38-46(3)64(81-7)68(59(50)62(74-52)63(69)75)87-58(78)35-33-31-29-27-25-23-21-19-17-15-13-11-9-2/h38,40-41,52-54,62-63,69,73-74H,8-37,39,43-45H2,1-7H3/t52-,53+,54-,62+,63?,69-,71-/m1/s1.

What are the key properties of [(1R,3S,11R,12R,14S,26R)-22-acetyloxy-12-cyano-5-hexadecanoyloxy-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,3S,11R,12R,14S,26R)-22-acetyloxy-12-cyano-5-hexadecanoyloxy-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 1233.66 g/mol, XLogP of 15.01, 33 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,3S,11R,12R,14S,26R)-22-acetyloxy-12-cyano-5-hexadecanoyloxy-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 59383993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).