[(1R,3R,11S,12S,14S,26R)-5,12-dihydroxy-6-methoxy-7,21,31-trimethyl-27-oxospiro[17,19,29-trioxa-24-thia-13,31-diazaheptacyclo[12.9.7.13,11.02,13.04,9.015,23.016,20]hentriaconta-4(9),5,7,15,20,22-hexaene-26,1'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-22-yl] 2,2,3,3,4,4,4-heptafluorobutanoate

C43H41F7N4O9S — CID 58658978

IUPAC[(1R,3R,11S,12S,14S,26R)-5,12-dihydroxy-6-methoxy-7,21,31-trimethyl-27-oxospiro[17,19,29-trioxa-24-thia-13,31-diazaheptacyclo[12.9.7.13,11.02,13.04,9.015,23.016,20]hentriaconta-4(9),5,7,15,20,22-hexaene-26,1'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-22-yl] 2,2,3,3,4,4,4-heptafluorobutanoate
SMILESCOc1c(C)cc2c(c1O)[C@@H]1C3[C@@H]4SC[C@]5(NCCc6c5[nH]c5ccccc65)C(=O)COC[C@H](c5c6c(c(C)c(OC(=O)C(F)(F)C(F)(F)C(F)(F)F)c54)OCO6)N3[C@@H](O)[C@H](C2)N1C
InChIInChI=1S/C43H41F7N4O9S/c1-17-11-19-12-23-38(57)54-24-13-60-14-25(55)40(37-21(9-10-51-40)20-7-5-6-8-22(20)52-37)15-64-36(30(54)29(53(23)3)26(19)31(56)32(17)59-4)28-27(24)35-34(61-16-62-35)18(2)33(28)63-39(58)41(44,45)42(46,47)43(48,49)50/h5-8,11,23-24,29-30,36,38,51-52,56-57H,9-10,12-16H2,1-4H3/t23-,24+,29+,30?,36+,38-,40-/m0/s1
InChIKeyAKPUCEDJXPDEEW-IBKSVACHSA-N
MW922.87 g/mol
LogP6.04
Rot. Bonds4

About [(1R,3R,11S,12S,14S,26R)-5,12-dihydroxy-6-methoxy-7,21,31-trimethyl-27-oxospiro[17,19,29-trioxa-24-thia-13,31-diazaheptacyclo[12.9.7.13,11.02,13.04,9.015,23.016,20]hentriaconta-4(9),5,7,15,20,22-hexaene-26,1'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-22-yl] 2,2,3,3,4,4,4-heptafluorobutanoate

[(1R,3R,11S,12S,14S,26R)-5,12-dihydroxy-6-methoxy-7,21,31-trimethyl-27-oxospiro[17,19,29-trioxa-24-thia-13,31-diazaheptacyclo[12.9.7.13,11.02,13.04,9.015,23.016,20]hentriaconta-4(9),5,7,15,20,22-hexaene-26,1'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-22-yl] 2,2,3,3,4,4,4-heptafluorobutanoate (PubChem CID 58658978) has the molecular formula C43H41F7N4O9S and a molecular weight of 922.87 g/mol. Its IUPAC name is [(1R,3R,11S,12S,14S,26R)-5,12-dihydroxy-6-methoxy-7,21,31-trimethyl-27-oxospiro[17,19,29-trioxa-24-thia-13,31-diazaheptacyclo[12.9.7.13,11.02,13.04,9.015,23.016,20]hentriaconta-4(9),5,7,15,20,22-hexaene-26,1'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-22-yl] 2,2,3,3,4,4,4-heptafluorobutanoate.

Molecular Properties

Compound Name[(1R,3R,11S,12S,14S,26R)-5,12-dihydroxy-6-methoxy-7,21,31-trimethyl-27-oxospiro[17,19,29-trioxa-24-thia-13,31-diazaheptacyclo[12.9.7.13,11.02,13.04,9.015,23.016,20]hentriaconta-4(9),5,7,15,20,22-hexaene-26,1'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-22-yl] 2,2,3,3,4,4,4-heptafluorobutanoate
PubChem CID58658978
Molecular FormulaC43H41F7N4O9S
Molecular Weight922.87 g/mol
Exact Mass922.25
IUPAC Name[(1R,3R,11S,12S,14S,26R)-5,12-dihydroxy-6-methoxy-7,21,31-trimethyl-27-oxospiro[17,19,29-trioxa-24-thia-13,31-diazaheptacyclo[12.9.7.13,11.02,13.04,9.015,23.016,20]hentriaconta-4(9),5,7,15,20,22-hexaene-26,1'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-22-yl] 2,2,3,3,4,4,4-heptafluorobutanoate
SMILESCOc1c(C)cc2c(c1O)[C@@H]1C3[C@@H]4SC[C@]5(NCCc6c5[nH]c5ccccc65)C(=O)COC[C@H](c5c6c(c(C)c(OC(=O)C(F)(F)C(F)(F)C(F)(F)F)c54)OCO6)N3[C@@H](O)[C@H](C2)N1C
InChIInChI=1S/C43H41F7N4O9S/c1-17-11-19-12-23-38(57)54-24-13-60-14-25(55)40(37-21(9-10-51-40)20-7-5-6-8-22(20)52-37)15-64-36(30(54)29(53(23)3)26(19)31(56)32(17)59-4)28-27(24)35-34(61-16-62-35)18(2)33(28)63-39(58)41(44,45)42(46,47)43(48,49)50/h5-8,11,23-24,29-30,36,38,51-52,56-57H,9-10,12-16H2,1-4H3/t23-,24+,29+,30?,36+,38-,40-/m0/s1
InChIKeyAKPUCEDJXPDEEW-IBKSVACHSA-N
XLogP6.04
TPSA155.05 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds4
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500922.87
LogP ≤ 56.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze [(1R,3R,11S,12S,14S,26R)-5,12-dihydroxy-6-methoxy-7,21,31-trimethyl-27-oxospiro[17,19,29-trioxa-24-thia-13,31-diazaheptacyclo[12.9.7.13,11.02,13.04,9.015,23.016,20]hentriaconta-4(9),5,7,15,20,22-hexaene-26,1'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-22-yl] 2,2,3,3,4,4,4-heptafluorobutanoate with MolForge

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Related Compounds

Lurbinectedin
CID 57327016
[(1R,2R,3R,11S,12R,14S,26R)-12-cyano-5,6'-dihydroxy-2'-(1H-indole-3-carbonyl)-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-dihydroisoquinoline]-22-yl] acetate
CID 56659642
[(1R,2R,3R,11S,12R,14S,26R)-12-cyano-5-hydroxy-2'-(1H-indole-3-carbonyl)-6,7'-dimethoxy-7,21,30-trimethyl-27-oxo-6'-prop-2-enoxyspiro[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-dihydroisoquinoline]-22-yl] acetate
CID 56673539
[(1R,2S,3R,11S,12R,14R,26R)-5,12-dihydroxy-6-methoxy-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'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-22-yl] acetate
CID 101268586
[(1R,2S,3R,11S,12R,14R,26R)-5,12-dihydroxy-6-methoxy-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'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-22-yl] acetate
CID 101268587
Ecubectedin
CID 146175071
[(1R,2R,3R,11S,12S,14S,26R)-5,12-dihydroxy-6,6'-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'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-22-yl] acetate
CID 172443823
(5,12-Dihydroxy-6,6'-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'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-22-yl) acetate
CID 76511459
[(1R,3R,11S,12R,14S,26R)-12-cyano-6'-fluoro-5-hydroxy-6-methoxy-7,21,31-trimethyl-27-oxospiro[17,19,29-trioxa-24-thia-13,31-diazaheptacyclo[12.9.7.13,11.02,13.04,9.015,23.016,20]hentriaconta-4(9),5,7,15,20,22-hexaene-26,1'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-22-yl] acetate
CID 58658985
[(1R,3R,11S,12S,14S,26R)-6'-fluoro-5,12-dihydroxy-6-methoxy-7,21,31-trimethyl-27-oxospiro[17,19,29-trioxa-24-thia-13,31-diazaheptacyclo[12.9.7.13,11.02,13.04,9.015,23.016,20]hentriaconta-4(9),5,7,15,20,22-hexaene-26,1'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-22-yl] acetate
CID 58658988
[(1R,3R,11S,12R,14S,26R)-12-cyano-5-hydroxy-6-methoxy-7,21,31-trimethyl-27-oxospiro[17,19,29-trioxa-24-thia-13,31-diazaheptacyclo[12.9.7.13,11.02,13.04,9.015,23.016,20]hentriaconta-4(9),5,7,15,20,22-hexaene-26,1'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-22-yl] carbonofluoridate
CID 58659006
[(1R,3R,11S,12R,14S,26R)-12-cyano-6'-fluoro-5-hydroxy-6-methoxy-3',7,21,31-tetramethyl-27-oxospiro[17,19,29-trioxa-24-thia-13,31-diazaheptacyclo[12.9.7.13,11.02,13.04,9.015,23.016,20]hentriaconta-4(9),5,7,15,20,22-hexaene-26,1'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-22-yl] acetate
CID 58659010

Frequently Asked Questions

What is the IUPAC name of [(1R,3R,11S,12S,14S,26R)-5,12-dihydroxy-6-methoxy-7,21,31-trimethyl-27-oxospiro[17,19,29-trioxa-24-thia-13,31-diazaheptacyclo[12.9.7.13,11.02,13.04,9.015,23.016,20]hentriaconta-4(9),5,7,15,20,22-hexaene-26,1'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-22-yl] 2,2,3,3,4,4,4-heptafluorobutanoate?
The IUPAC name of [(1R,3R,11S,12S,14S,26R)-5,12-dihydroxy-6-methoxy-7,21,31-trimethyl-27-oxospiro[17,19,29-trioxa-24-thia-13,31-diazaheptacyclo[12.9.7.13,11.02,13.04,9.015,23.016,20]hentriaconta-4(9),5,7,15,20,22-hexaene-26,1'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-22-yl] 2,2,3,3,4,4,4-heptafluorobutanoate (CID 58658978) is [(1R,3R,11S,12S,14S,26R)-5,12-dihydroxy-6-methoxy-7,21,31-trimethyl-27-oxospiro[17,19,29-trioxa-24-thia-13,31-diazaheptacyclo[12.9.7.13,11.02,13.04,9.015,23.016,20]hentriaconta-4(9),5,7,15,20,22-hexaene-26,1'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-22-yl] 2,2,3,3,4,4,4-heptafluorobutanoate.
What is the SMILES notation for [(1R,3R,11S,12S,14S,26R)-5,12-dihydroxy-6-methoxy-7,21,31-trimethyl-27-oxospiro[17,19,29-trioxa-24-thia-13,31-diazaheptacyclo[12.9.7.13,11.02,13.04,9.015,23.016,20]hentriaconta-4(9),5,7,15,20,22-hexaene-26,1'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-22-yl] 2,2,3,3,4,4,4-heptafluorobutanoate?
The canonical SMILES for [(1R,3R,11S,12S,14S,26R)-5,12-dihydroxy-6-methoxy-7,21,31-trimethyl-27-oxospiro[17,19,29-trioxa-24-thia-13,31-diazaheptacyclo[12.9.7.13,11.02,13.04,9.015,23.016,20]hentriaconta-4(9),5,7,15,20,22-hexaene-26,1'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-22-yl] 2,2,3,3,4,4,4-heptafluorobutanoate is COc1c(C)cc2c(c1O)[C@@H]1C3[C@@H]4SC[C@]5(NCCc6c5[nH]c5ccccc65)C(=O)COC[C@H](c5c6c(c(C)c(OC(=O)C(F)(F)C(F)(F)C(F)(F)F)c54)OCO6)N3[C@@H](O)[C@H](C2)N1C.
What is the InChIKey of [(1R,3R,11S,12S,14S,26R)-5,12-dihydroxy-6-methoxy-7,21,31-trimethyl-27-oxospiro[17,19,29-trioxa-24-thia-13,31-diazaheptacyclo[12.9.7.13,11.02,13.04,9.015,23.016,20]hentriaconta-4(9),5,7,15,20,22-hexaene-26,1'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-22-yl] 2,2,3,3,4,4,4-heptafluorobutanoate?
The InChIKey is AKPUCEDJXPDEEW-IBKSVACHSA-N. The full InChI is InChI=1S/C43H41F7N4O9S/c1-17-11-19-12-23-38(57)54-24-13-60-14-25(55)40(37-21(9-10-51-40)20-7-5-6-8-22(20)52-37)15-64-36(30(54)29(53(23)3)26(19)31(56)32(17)59-4)28-27(24)35-34(61-16-62-35)18(2)33(28)63-39(58)41(44,45)42(46,47)43(48,49)50/h5-8,11,23-24,29-30,36,38,51-52,56-57H,9-10,12-16H2,1-4H3/t23-,24+,29+,30?,36+,38-,40-/m0/s1.
What are the key properties of [(1R,3R,11S,12S,14S,26R)-5,12-dihydroxy-6-methoxy-7,21,31-trimethyl-27-oxospiro[17,19,29-trioxa-24-thia-13,31-diazaheptacyclo[12.9.7.13,11.02,13.04,9.015,23.016,20]hentriaconta-4(9),5,7,15,20,22-hexaene-26,1'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-22-yl] 2,2,3,3,4,4,4-heptafluorobutanoate?
[(1R,3R,11S,12S,14S,26R)-5,12-dihydroxy-6-methoxy-7,21,31-trimethyl-27-oxospiro[17,19,29-trioxa-24-thia-13,31-diazaheptacyclo[12.9.7.13,11.02,13.04,9.015,23.016,20]hentriaconta-4(9),5,7,15,20,22-hexaene-26,1'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-22-yl] 2,2,3,3,4,4,4-heptafluorobutanoate has a molecular weight of 922.87 g/mol, XLogP of 6.04, 4 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3R,11S,12S,14S,26R)-5,12-dihydroxy-6-methoxy-7,21,31-trimethyl-27-oxospiro[17,19,29-trioxa-24-thia-13,31-diazaheptacyclo[12.9.7.13,11.02,13.04,9.015,23.016,20]hentriaconta-4(9),5,7,15,20,22-hexaene-26,1'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-22-yl] 2,2,3,3,4,4,4-heptafluorobutanoate is sourced from PubChem (CID 58658978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).