[(1R,3S,11R,12S,14S,26R)-12-hydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxo-5,6'-bis(phenylmethoxycarbonyloxy)spiro[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] acetate

C55H55N3O15S — CID 59384082

IUPAC[(1R,3S,11R,12S,14S,26R)-12-hydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxo-5,6'-bis(phenylmethoxycarbonyloxy)spiro[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] acetate
SMILESCOc1cc2c(cc1OC(=O)OCc1ccccc1)CCN[C@]21CS[C@@H]2c3c(OC(C)=O)c(C)c4c(c3[C@@H](COC1=O)N1C2[C@@H]2c3c(cc(C)c(OC)c3OC(=O)OCc3ccccc3)C[C@H]([C@@H]1O)N2C)OCO4
InChIInChI=1S/C55H55N3O15S/c1-28-19-34-20-36-51(60)58-37-25-66-52(61)55(35-22-38(64-5)39(21-33(35)17-18-56-55)72-53(62)67-23-31-13-9-7-10-14-31)26-74-50(42-41(37)48-47(69-27-70-48)29(2)46(42)71-30(3)59)44(58)43(57(36)4)40(34)49(45(28)65-6)73-54(63)68-24-32-15-11-8-12-16-32/h7-16,19,21-22,36-37,43-44,50-51,56,60H,17-18,20,23-27H2,1-6H3/t36-,37-,43+,44?,50-,51+,55-/m1/s1
InChIKeyNJLCTJZLKOHAGQ-GZZAWGERSA-N
MW1030.12 g/mol
LogP7.43
Rot. Bonds9

About [(1R,3S,11R,12S,14S,26R)-12-hydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxo-5,6'-bis(phenylmethoxycarbonyloxy)spiro[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] acetate

[(1R,3S,11R,12S,14S,26R)-12-hydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxo-5,6'-bis(phenylmethoxycarbonyloxy)spiro[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] acetate (PubChem CID 59384082) has the molecular formula C55H55N3O15S and a molecular weight of 1030.12 g/mol. Its IUPAC name is [(1R,3S,11R,12S,14S,26R)-12-hydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxo-5,6'-bis(phenylmethoxycarbonyloxy)spiro[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] acetate.

Molecular Properties

Compound Name[(1R,3S,11R,12S,14S,26R)-12-hydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxo-5,6'-bis(phenylmethoxycarbonyloxy)spiro[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] acetate
PubChem CID59384082
Molecular FormulaC55H55N3O15S
Molecular Weight1030.12 g/mol
Exact Mass1029.34
IUPAC Name[(1R,3S,11R,12S,14S,26R)-12-hydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxo-5,6'-bis(phenylmethoxycarbonyloxy)spiro[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] acetate
SMILESCOc1cc2c(cc1OC(=O)OCc1ccccc1)CCN[C@]21CS[C@@H]2c3c(OC(C)=O)c(C)c4c(c3[C@@H](COC1=O)N1C2[C@@H]2c3c(cc(C)c(OC)c3OC(=O)OCc3ccccc3)C[C@H]([C@@H]1O)N2C)OCO4
InChIInChI=1S/C55H55N3O15S/c1-28-19-34-20-36-51(60)58-37-25-66-52(61)55(35-22-38(64-5)39(21-33(35)17-18-56-55)72-53(62)67-23-31-13-9-7-10-14-31)26-74-50(42-41(37)48-47(69-27-70-48)29(2)46(42)71-30(3)59)44(58)43(57(36)4)40(34)49(45(28)65-6)73-54(63)68-24-32-15-11-8-12-16-32/h7-16,19,21-22,36-37,43-44,50-51,56,60H,17-18,20,23-27H2,1-6H3/t36-,37-,43+,44?,50-,51+,55-/m1/s1
InChIKeyNJLCTJZLKOHAGQ-GZZAWGERSA-N
XLogP7.43
TPSA199.32 Ų
H-Bond Donors2
H-Bond Acceptors19
Rotatable Bonds9
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001030.12
LogP ≤ 57.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

Analyze [(1R,3S,11R,12S,14S,26R)-12-hydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxo-5,6'-bis(phenylmethoxycarbonyloxy)spiro[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] acetate with MolForge

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Related Compounds

[(1R,3R,11S,12R,14R,26R)-12-cyano-6,7'-dimethoxy-7,21,30-trimethyl-27-oxo-5,6'-bis(phenylmethoxycarbonyloxy)spiro[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] acetate;[(1R,3R,11S,12S,14R,26R)-12-hydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxo-5,6'-bis(phenylmethoxycarbonyloxy)spiro[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] acetate
CID 159771104
[(1R,3R,11R,12R,14S,26R)-12-cyano-6,7'-dimethoxy-7,21,30-trimethyl-27-oxo-5,6'-bis(phenylmethoxycarbonyloxy)spiro[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] acetate
CID 59384137
[(1R,3S,11R,12S,14S,26R)-5-acetyloxy-6',12-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),5,7,15,20,22-hexaene-26,1'-3,4-dihydro-2H-isoquinoline]-22-yl] acetate
CID 59384140
[(1R,3S,11R,12S,14S,26R)-22-acetyloxy-12-hydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxo-5-[(E)-3-phenylprop-2-enoyl]oxyspiro[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] (E)-3-phenylprop-2-enoate
CID 58641629
[(1R,3R,11S,12S,14R,26R)-22-acetyloxy-5,12-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),5,7,15,20,22-hexaene-26,1'-3,4-dihydro-2H-isoquinoline]-6'-yl] butanoate
CID 70645229
[(1R,3R,11S,12S,14S,26R)-6'-ethoxy-5,12-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),5,7,15,20,22-hexaene-26,1'-3,4-dihydro-2H-isoquinoline]-22-yl] acetate
CID 22871085
[(1R,3R,11S,12S,14R,26R)-22-acetyloxy-5,12-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),5,7,15,20,22-hexaene-26,1'-3,4-dihydro-2H-isoquinoline]-6'-yl] 3-chloropropanoate
CID 10212982
[(1R,3S,11R,12R,14S,26R)-12-cyano-5-hydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxo-6'-phenylmethoxyspiro[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] acetate
CID 58641634
tert-butyl [(1R,3R,11S,12S,14S,26R)-12-hydroxy-6,7'-dimethoxy-7,21,22,30-tetramethyl-5-[(2-methylpropan-2-yl)oxycarbonyloxy]-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]-6'-yl] carbonate
CID 59438101
[(1R,3R,11R,12S,14R,26R)-5,6',12-trihydroxy-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] acetate
CID 89022872
[(1R,12S,26S)-5,6',12-trihydroxy-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] acetate
CID 21239467
[(1R,3R,11S,12R,14R,26R)-5-acetyloxy-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] acetate;[(1R,3R,11S,12R,14R,26R)-5,22-diacetyloxy-12-cyano-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]-6'-yl] acetate
CID 159273484

Frequently Asked Questions

What is the IUPAC name of [(1R,3S,11R,12S,14S,26R)-12-hydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxo-5,6'-bis(phenylmethoxycarbonyloxy)spiro[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] acetate?
The IUPAC name of [(1R,3S,11R,12S,14S,26R)-12-hydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxo-5,6'-bis(phenylmethoxycarbonyloxy)spiro[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] acetate (CID 59384082) is [(1R,3S,11R,12S,14S,26R)-12-hydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxo-5,6'-bis(phenylmethoxycarbonyloxy)spiro[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] acetate.
What is the SMILES notation for [(1R,3S,11R,12S,14S,26R)-12-hydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxo-5,6'-bis(phenylmethoxycarbonyloxy)spiro[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] acetate?
The canonical SMILES for [(1R,3S,11R,12S,14S,26R)-12-hydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxo-5,6'-bis(phenylmethoxycarbonyloxy)spiro[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] acetate is COc1cc2c(cc1OC(=O)OCc1ccccc1)CCN[C@]21CS[C@@H]2c3c(OC(C)=O)c(C)c4c(c3[C@@H](COC1=O)N1C2[C@@H]2c3c(cc(C)c(OC)c3OC(=O)OCc3ccccc3)C[C@H]([C@@H]1O)N2C)OCO4.
What is the InChIKey of [(1R,3S,11R,12S,14S,26R)-12-hydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxo-5,6'-bis(phenylmethoxycarbonyloxy)spiro[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] acetate?
The InChIKey is NJLCTJZLKOHAGQ-GZZAWGERSA-N. The full InChI is InChI=1S/C55H55N3O15S/c1-28-19-34-20-36-51(60)58-37-25-66-52(61)55(35-22-38(64-5)39(21-33(35)17-18-56-55)72-53(62)67-23-31-13-9-7-10-14-31)26-74-50(42-41(37)48-47(69-27-70-48)29(2)46(42)71-30(3)59)44(58)43(57(36)4)40(34)49(45(28)65-6)73-54(63)68-24-32-15-11-8-12-16-32/h7-16,19,21-22,36-37,43-44,50-51,56,60H,17-18,20,23-27H2,1-6H3/t36-,37-,43+,44?,50-,51+,55-/m1/s1.
What are the key properties of [(1R,3S,11R,12S,14S,26R)-12-hydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxo-5,6'-bis(phenylmethoxycarbonyloxy)spiro[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] acetate?
[(1R,3S,11R,12S,14S,26R)-12-hydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxo-5,6'-bis(phenylmethoxycarbonyloxy)spiro[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] acetate has a molecular weight of 1030.12 g/mol, XLogP of 7.43, 9 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S,11R,12S,14S,26R)-12-hydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxo-5,6'-bis(phenylmethoxycarbonyloxy)spiro[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] acetate is sourced from PubChem (CID 59384082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).