[(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

C41H43FN4O9S — CID 58658988

IUPAC[(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
SMILESCOc1c(C)cc2c(c1O)[C@@H]1C3[C@@H]4SC[C@]5(NCCc6c5[nH]c5ccc(F)cc65)C(=O)COC[C@H](c5c6c(c(C)c(OC(C)=O)c54)OCO6)N3[C@@H](O)[C@H](C2)N1C
InChIInChI=1S/C41H43FN4O9S/c1-17-10-20-11-25-40(50)46-26-13-52-14-27(48)41(39-22(8-9-43-41)23-12-21(42)6-7-24(23)44-39)15-56-38(32(46)31(45(25)4)28(20)33(49)34(17)51-5)30-29(26)37-36(53-16-54-37)18(2)35(30)55-19(3)47/h6-7,10,12,25-26,31-32,38,40,43-44,49-50H,8-9,11,13-16H2,1-5H3/t25-,26+,31+,32?,38+,40-,41-/m0/s1
InChIKeyNOUNMMLIBJWATO-RMVDSWEMSA-N
MW786.88 g/mol
LogP4.36
Rot. Bonds2

About [(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

[(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 (PubChem CID 58658988) has the molecular formula C41H43FN4O9S and a molecular weight of 786.88 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID58658988
Molecular FormulaC41H43FN4O9S
Molecular Weight786.88 g/mol
Exact Mass786.27
IUPAC Name[(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
SMILESCOc1c(C)cc2c(c1O)[C@@H]1C3[C@@H]4SC[C@]5(NCCc6c5[nH]c5ccc(F)cc65)C(=O)COC[C@H](c5c6c(c(C)c(OC(C)=O)c54)OCO6)N3[C@@H](O)[C@H](C2)N1C
InChIInChI=1S/C41H43FN4O9S/c1-17-10-20-11-25-40(50)46-26-13-52-14-27(48)41(39-22(8-9-43-41)23-12-21(42)6-7-24(23)44-39)15-56-38(32(46)31(45(25)4)28(20)33(49)34(17)51-5)30-29(26)37-36(53-16-54-37)18(2)35(30)55-19(3)47/h6-7,10,12,25-26,31-32,38,40,43-44,49-50H,8-9,11,13-16H2,1-5H3/t25-,26+,31+,32?,38+,40-,41-/m0/s1
InChIKeyNOUNMMLIBJWATO-RMVDSWEMSA-N
XLogP4.36
TPSA155.05 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds2
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500786.88
LogP ≤ 54.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

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,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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is COc1c(C)cc2c(c1O)[C@@H]1C3[C@@H]4SC[C@]5(NCCc6c5[nH]c5ccc(F)cc65)C(=O)COC[C@H](c5c6c(c(C)c(OC(C)=O)c54)OCO6)N3[C@@H](O)[C@H](C2)N1C.
What is the InChIKey of [(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?
The InChIKey is NOUNMMLIBJWATO-RMVDSWEMSA-N. The full InChI is InChI=1S/C41H43FN4O9S/c1-17-10-20-11-25-40(50)46-26-13-52-14-27(48)41(39-22(8-9-43-41)23-12-21(42)6-7-24(23)44-39)15-56-38(32(46)31(45(25)4)28(20)33(49)34(17)51-5)30-29(26)37-36(53-16-54-37)18(2)35(30)55-19(3)47/h6-7,10,12,25-26,31-32,38,40,43-44,49-50H,8-9,11,13-16H2,1-5H3/t25-,26+,31+,32?,38+,40-,41-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 786.88 g/mol, XLogP of 4.36, 2 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)-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 is sourced from PubChem (CID 58658988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).