[(1R,3R,11S,12R,14R,26R)-5-butanoyloxy-12-cyano-6'-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]-22-yl] butanoate

C46H52N4O11S — CID 70641532

IUPAC[(1R,3R,11S,12R,14R,26R)-5-butanoyloxy-12-cyano-6'-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]-22-yl] butanoate
SMILESCCCC(=O)Oc1c(C)c2c(c3c1[C@H]1SC[C@]4(NCCc5cc(O)c(OC)cc54)C(=O)OC[C@@H]3N3C1[C@H]1c4c(cc(C)c(OC)c4OC(=O)CCC)C[C@@H]([C@@H]3C#N)N1C)OCO2
InChIInChI=1S/C46H52N4O11S/c1-8-10-32(52)60-40-23(4)41-42(59-21-58-41)35-29-19-57-45(54)46(26-17-31(55-6)30(51)16-24(26)12-13-48-46)20-62-44(36(35)40)38-37-34-25(15-27(49(37)5)28(18-47)50(29)38)14-22(3)39(56-7)43(34)61-33(53)11-9-2/h14,16-17,27-29,37-38,44,48,51H,8-13,15,19-21H2,1-7H3/t27-,28-,29-,37+,38?,44+,46+/m0/s1
InChIKeyOBIZAPPHMGPODJ-NVHWZKFTSA-N
MW869.01 g/mol
LogP5.77
Rot. Bonds8

About [(1R,3R,11S,12R,14R,26R)-5-butanoyloxy-12-cyano-6'-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]-22-yl] butanoate

[(1R,3R,11S,12R,14R,26R)-5-butanoyloxy-12-cyano-6'-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]-22-yl] butanoate (PubChem CID 70641532) has the molecular formula C46H52N4O11S and a molecular weight of 869.01 g/mol. Its IUPAC name is [(1R,3R,11S,12R,14R,26R)-5-butanoyloxy-12-cyano-6'-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]-22-yl] butanoate.

Molecular Properties

Compound Name[(1R,3R,11S,12R,14R,26R)-5-butanoyloxy-12-cyano-6'-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]-22-yl] butanoate
PubChem CID70641532
Molecular FormulaC46H52N4O11S
Molecular Weight869.01 g/mol
Exact Mass868.34
IUPAC Name[(1R,3R,11S,12R,14R,26R)-5-butanoyloxy-12-cyano-6'-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]-22-yl] butanoate
SMILESCCCC(=O)Oc1c(C)c2c(c3c1[C@H]1SC[C@]4(NCCc5cc(O)c(OC)cc54)C(=O)OC[C@@H]3N3C1[C@H]1c4c(cc(C)c(OC)c4OC(=O)CCC)C[C@@H]([C@@H]3C#N)N1C)OCO2
InChIInChI=1S/C46H52N4O11S/c1-8-10-32(52)60-40-23(4)41-42(59-21-58-41)35-29-19-57-45(54)46(26-17-31(55-6)30(51)16-24(26)12-13-48-46)20-62-44(36(35)40)38-37-34-25(15-27(49(37)5)28(18-47)50(29)38)14-22(3)39(56-7)43(34)61-33(53)11-9-2/h14,16-17,27-29,37-38,44,48,51H,8-13,15,19-21H2,1-7H3/t27-,28-,29-,37+,38?,44+,46+/m0/s1
InChIKeyOBIZAPPHMGPODJ-NVHWZKFTSA-N
XLogP5.77
TPSA178.35 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds8
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500869.01
LogP ≤ 55.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze [(1R,3R,11S,12R,14R,26R)-5-butanoyloxy-12-cyano-6'-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]-22-yl] butanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,3R,11S,12R,14R,26R)-5-butanoyloxy-12-cyano-6'-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]-22-yl] butanoate?
The IUPAC name of [(1R,3R,11S,12R,14R,26R)-5-butanoyloxy-12-cyano-6'-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]-22-yl] butanoate (CID 70641532) is [(1R,3R,11S,12R,14R,26R)-5-butanoyloxy-12-cyano-6'-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]-22-yl] butanoate.
What is the SMILES notation for [(1R,3R,11S,12R,14R,26R)-5-butanoyloxy-12-cyano-6'-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]-22-yl] butanoate?
The canonical SMILES for [(1R,3R,11S,12R,14R,26R)-5-butanoyloxy-12-cyano-6'-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]-22-yl] butanoate is CCCC(=O)Oc1c(C)c2c(c3c1[C@H]1SC[C@]4(NCCc5cc(O)c(OC)cc54)C(=O)OC[C@@H]3N3C1[C@H]1c4c(cc(C)c(OC)c4OC(=O)CCC)C[C@@H]([C@@H]3C#N)N1C)OCO2.
What is the InChIKey of [(1R,3R,11S,12R,14R,26R)-5-butanoyloxy-12-cyano-6'-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]-22-yl] butanoate?
The InChIKey is OBIZAPPHMGPODJ-NVHWZKFTSA-N. The full InChI is InChI=1S/C46H52N4O11S/c1-8-10-32(52)60-40-23(4)41-42(59-21-58-41)35-29-19-57-45(54)46(26-17-31(55-6)30(51)16-24(26)12-13-48-46)20-62-44(36(35)40)38-37-34-25(15-27(49(37)5)28(18-47)50(29)38)14-22(3)39(56-7)43(34)61-33(53)11-9-2/h14,16-17,27-29,37-38,44,48,51H,8-13,15,19-21H2,1-7H3/t27-,28-,29-,37+,38?,44+,46+/m0/s1.
What are the key properties of [(1R,3R,11S,12R,14R,26R)-5-butanoyloxy-12-cyano-6'-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]-22-yl] butanoate?
[(1R,3R,11S,12R,14R,26R)-5-butanoyloxy-12-cyano-6'-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]-22-yl] butanoate has a molecular weight of 869.01 g/mol, XLogP of 5.77, 8 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3R,11S,12R,14R,26R)-5-butanoyloxy-12-cyano-6'-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]-22-yl] butanoate is sourced from PubChem (CID 70641532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).