[(1R,3S,11S,12R,14R,26R)-12-cyano-6',22-dihydroxy-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(23),16(20),21-hexaene-26,1'-3,4-dihydro-2H-isoquinoline]-5-yl] butanoate

C42H46N4O10S — CID 173479831

IUPAC[(1R,3S,11S,12R,14R,26R)-12-cyano-6',22-dihydroxy-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(23),16(20),21-hexaene-26,1'-3,4-dihydro-2H-isoquinoline]-5-yl] butanoate
SMILESCCCC(=O)Oc1c(OC)c(C)cc2c1[C@H]1C3[C@@H]4SC[C@]5(NCCc6cc(O)c(OC)cc65)C(=O)OC[C@@H](c5c6c(c(C)c(O)c54)OCO6)N3[C@@H](C#N)[C@H](C2)N1C
InChIInChI=1S/C42H46N4O10S/c1-7-8-29(48)56-39-30-22(11-19(2)36(39)52-6)12-24-25(15-43)46-26-16-53-41(50)42(23-14-28(51-5)27(47)13-21(23)9-10-44-42)17-57-40(34(46)33(30)45(24)4)32-31(26)38-37(54-18-55-38)20(3)35(32)49/h11,13-14,24-26,33-34,40,44,47,49H,7-10,12,16-18H2,1-6H3/t24-,25-,26-,33-,34?,40+,42+/m0/s1
InChIKeyDOUWELCKXXETQV-ZKYFVGOVSA-N
MW798.91 g/mol
LogP4.77
Rot. Bonds5

About [(1R,3S,11S,12R,14R,26R)-12-cyano-6',22-dihydroxy-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(23),16(20),21-hexaene-26,1'-3,4-dihydro-2H-isoquinoline]-5-yl] butanoate

[(1R,3S,11S,12R,14R,26R)-12-cyano-6',22-dihydroxy-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(23),16(20),21-hexaene-26,1'-3,4-dihydro-2H-isoquinoline]-5-yl] butanoate (PubChem CID 173479831) has the molecular formula C42H46N4O10S and a molecular weight of 798.91 g/mol. Its IUPAC name is [(1R,3S,11S,12R,14R,26R)-12-cyano-6',22-dihydroxy-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(23),16(20),21-hexaene-26,1'-3,4-dihydro-2H-isoquinoline]-5-yl] butanoate.

Molecular Properties

Compound Name[(1R,3S,11S,12R,14R,26R)-12-cyano-6',22-dihydroxy-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(23),16(20),21-hexaene-26,1'-3,4-dihydro-2H-isoquinoline]-5-yl] butanoate
PubChem CID173479831
Molecular FormulaC42H46N4O10S
Molecular Weight798.91 g/mol
Exact Mass798.29
IUPAC Name[(1R,3S,11S,12R,14R,26R)-12-cyano-6',22-dihydroxy-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(23),16(20),21-hexaene-26,1'-3,4-dihydro-2H-isoquinoline]-5-yl] butanoate
SMILESCCCC(=O)Oc1c(OC)c(C)cc2c1[C@H]1C3[C@@H]4SC[C@]5(NCCc6cc(O)c(OC)cc65)C(=O)OC[C@@H](c5c6c(c(C)c(O)c54)OCO6)N3[C@@H](C#N)[C@H](C2)N1C
InChIInChI=1S/C42H46N4O10S/c1-7-8-29(48)56-39-30-22(11-19(2)36(39)52-6)12-24-25(15-43)46-26-16-53-41(50)42(23-14-28(51-5)27(47)13-21(23)9-10-44-42)17-57-40(34(46)33(30)45(24)4)32-31(26)38-37(54-18-55-38)20(3)35(32)49/h11,13-14,24-26,33-34,40,44,47,49H,7-10,12,16-18H2,1-6H3/t24-,25-,26-,33-,34?,40+,42+/m0/s1
InChIKeyDOUWELCKXXETQV-ZKYFVGOVSA-N
XLogP4.77
TPSA172.28 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds5
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500798.91
LogP ≤ 54.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze [(1R,3S,11S,12R,14R,26R)-12-cyano-6',22-dihydroxy-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(23),16(20),21-hexaene-26,1'-3,4-dihydro-2H-isoquinoline]-5-yl] butanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,3S,11S,12R,14R,26R)-12-cyano-6',22-dihydroxy-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(23),16(20),21-hexaene-26,1'-3,4-dihydro-2H-isoquinoline]-5-yl] butanoate?
The IUPAC name of [(1R,3S,11S,12R,14R,26R)-12-cyano-6',22-dihydroxy-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(23),16(20),21-hexaene-26,1'-3,4-dihydro-2H-isoquinoline]-5-yl] butanoate (CID 173479831) is [(1R,3S,11S,12R,14R,26R)-12-cyano-6',22-dihydroxy-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(23),16(20),21-hexaene-26,1'-3,4-dihydro-2H-isoquinoline]-5-yl] butanoate.
What is the SMILES notation for [(1R,3S,11S,12R,14R,26R)-12-cyano-6',22-dihydroxy-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(23),16(20),21-hexaene-26,1'-3,4-dihydro-2H-isoquinoline]-5-yl] butanoate?
The canonical SMILES for [(1R,3S,11S,12R,14R,26R)-12-cyano-6',22-dihydroxy-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(23),16(20),21-hexaene-26,1'-3,4-dihydro-2H-isoquinoline]-5-yl] butanoate is CCCC(=O)Oc1c(OC)c(C)cc2c1[C@H]1C3[C@@H]4SC[C@]5(NCCc6cc(O)c(OC)cc65)C(=O)OC[C@@H](c5c6c(c(C)c(O)c54)OCO6)N3[C@@H](C#N)[C@H](C2)N1C.
What is the InChIKey of [(1R,3S,11S,12R,14R,26R)-12-cyano-6',22-dihydroxy-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(23),16(20),21-hexaene-26,1'-3,4-dihydro-2H-isoquinoline]-5-yl] butanoate?
The InChIKey is DOUWELCKXXETQV-ZKYFVGOVSA-N. The full InChI is InChI=1S/C42H46N4O10S/c1-7-8-29(48)56-39-30-22(11-19(2)36(39)52-6)12-24-25(15-43)46-26-16-53-41(50)42(23-14-28(51-5)27(47)13-21(23)9-10-44-42)17-57-40(34(46)33(30)45(24)4)32-31(26)38-37(54-18-55-38)20(3)35(32)49/h11,13-14,24-26,33-34,40,44,47,49H,7-10,12,16-18H2,1-6H3/t24-,25-,26-,33-,34?,40+,42+/m0/s1.
What are the key properties of [(1R,3S,11S,12R,14R,26R)-12-cyano-6',22-dihydroxy-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(23),16(20),21-hexaene-26,1'-3,4-dihydro-2H-isoquinoline]-5-yl] butanoate?
[(1R,3S,11S,12R,14R,26R)-12-cyano-6',22-dihydroxy-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(23),16(20),21-hexaene-26,1'-3,4-dihydro-2H-isoquinoline]-5-yl] butanoate has a molecular weight of 798.91 g/mol, XLogP of 4.77, 5 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S,11S,12R,14R,26R)-12-cyano-6',22-dihydroxy-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(23),16(20),21-hexaene-26,1'-3,4-dihydro-2H-isoquinoline]-5-yl] butanoate is sourced from PubChem (CID 173479831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).