[(1R,3R,11S,12S,14R,26R)-22-acetyloxy-5,12-dihydroxy-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] acetate

C40H43N3O12S — CID 10306065

IUPAC[(1R,3R,11S,12S,14R,26R)-22-acetyloxy-5,12-dihydroxy-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] acetate
SMILESCOc1cc2c(cc1OC(C)=O)CCN[C@]21CS[C@@H]2c3c(OC(C)=O)c(C)c4c(c3[C@H](COC1=O)N1C2[C@@H]2N[C@@H](Cc3cc(C)c(OC)c(O)c32)[C@@H]1O)OCO4
InChIInChI=1S/C40H43N3O12S/c1-16-9-21-10-23-38(47)43-24-13-51-39(48)40(22-12-25(49-5)26(54-18(3)44)11-20(22)7-8-41-40)14-56-37(31(43)30(42-23)27(21)32(46)33(16)50-6)29-28(24)36-35(52-15-53-36)17(2)34(29)55-19(4)45/h9,11-12,23-24,30-31,37-38,41-42,46-47H,7-8,10,13-15H2,1-6H3/t23-,24-,30+,31?,37+,38-,40+/m0/s1
InChIKeyGWTHTYPXKZNWLC-NAJUBNLZSA-N
MW789.86 g/mol
LogP3.29
Rot. Bonds4

About [(1R,3R,11S,12S,14R,26R)-22-acetyloxy-5,12-dihydroxy-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] acetate

[(1R,3R,11S,12S,14R,26R)-22-acetyloxy-5,12-dihydroxy-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] acetate (PubChem CID 10306065) has the molecular formula C40H43N3O12S and a molecular weight of 789.86 g/mol. Its IUPAC name is [(1R,3R,11S,12S,14R,26R)-22-acetyloxy-5,12-dihydroxy-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] acetate.

Molecular Properties

Compound Name[(1R,3R,11S,12S,14R,26R)-22-acetyloxy-5,12-dihydroxy-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] acetate
PubChem CID10306065
Molecular FormulaC40H43N3O12S
Molecular Weight789.86 g/mol
Exact Mass789.26
IUPAC Name[(1R,3R,11S,12S,14R,26R)-22-acetyloxy-5,12-dihydroxy-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] acetate
SMILESCOc1cc2c(cc1OC(C)=O)CCN[C@]21CS[C@@H]2c3c(OC(C)=O)c(C)c4c(c3[C@H](COC1=O)N1C2[C@@H]2N[C@@H](Cc3cc(C)c(OC)c(O)c32)[C@@H]1O)OCO4
InChIInChI=1S/C40H43N3O12S/c1-16-9-21-10-23-38(47)43-24-13-51-39(48)40(22-12-25(49-5)26(54-18(3)44)11-20(22)7-8-41-40)14-56-37(31(43)30(42-23)27(21)32(46)33(16)50-6)29-28(24)36-35(52-15-53-36)17(2)34(29)55-19(4)45/h9,11-12,23-24,30-31,37-38,41-42,46-47H,7-8,10,13-15H2,1-6H3/t23-,24-,30+,31?,37+,38-,40+/m0/s1
InChIKeyGWTHTYPXKZNWLC-NAJUBNLZSA-N
XLogP3.29
TPSA183.58 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds4
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500789.86
LogP ≤ 53.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [(1R,3R,11S,12S,14R,26R)-22-acetyloxy-5,12-dihydroxy-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] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,3R,11S,12S,14R,26R)-22-acetyloxy-5,12-dihydroxy-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] acetate?
The IUPAC name of [(1R,3R,11S,12S,14R,26R)-22-acetyloxy-5,12-dihydroxy-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] acetate (CID 10306065) is [(1R,3R,11S,12S,14R,26R)-22-acetyloxy-5,12-dihydroxy-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] acetate.
What is the SMILES notation for [(1R,3R,11S,12S,14R,26R)-22-acetyloxy-5,12-dihydroxy-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] acetate?
The canonical SMILES for [(1R,3R,11S,12S,14R,26R)-22-acetyloxy-5,12-dihydroxy-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] acetate is COc1cc2c(cc1OC(C)=O)CCN[C@]21CS[C@@H]2c3c(OC(C)=O)c(C)c4c(c3[C@H](COC1=O)N1C2[C@@H]2N[C@@H](Cc3cc(C)c(OC)c(O)c32)[C@@H]1O)OCO4.
What is the InChIKey of [(1R,3R,11S,12S,14R,26R)-22-acetyloxy-5,12-dihydroxy-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] acetate?
The InChIKey is GWTHTYPXKZNWLC-NAJUBNLZSA-N. The full InChI is InChI=1S/C40H43N3O12S/c1-16-9-21-10-23-38(47)43-24-13-51-39(48)40(22-12-25(49-5)26(54-18(3)44)11-20(22)7-8-41-40)14-56-37(31(43)30(42-23)27(21)32(46)33(16)50-6)29-28(24)36-35(52-15-53-36)17(2)34(29)55-19(4)45/h9,11-12,23-24,30-31,37-38,41-42,46-47H,7-8,10,13-15H2,1-6H3/t23-,24-,30+,31?,37+,38-,40+/m0/s1.
What are the key properties of [(1R,3R,11S,12S,14R,26R)-22-acetyloxy-5,12-dihydroxy-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] acetate?
[(1R,3R,11S,12S,14R,26R)-22-acetyloxy-5,12-dihydroxy-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] acetate has a molecular weight of 789.86 g/mol, XLogP of 3.29, 4 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3R,11S,12S,14R,26R)-22-acetyloxy-5,12-dihydroxy-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] acetate is sourced from PubChem (CID 10306065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).