[(1R,11R,12R,14R,26R)-12-cyano-5-hydroxy-6,6'-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'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-22-yl] acetate

C41H41N5O9S — CID 173478711

IUPAC[(1R,11R,12R,14R,26R)-12-cyano-5-hydroxy-6,6'-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'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-22-yl] acetate
SMILESCOc1ccc2[nH]c3c(c2c1)CCN[C@]31CS[C@@H]2c3c(OC(C)=O)c(C)c4c(c3[C@H](COC1=O)N1C2C2N[C@H](Cc3cc(C)c(OC)c(O)c32)[C@@H]1C#N)OCO4
InChIInChI=1S/C41H41N5O9S/c1-17-10-20-11-25-26(13-42)46-27-14-52-40(49)41(39-22(8-9-43-41)23-12-21(50-4)6-7-24(23)45-39)15-56-38(32(46)31(44-25)28(20)33(48)34(17)51-5)30-29(27)37-36(53-16-54-37)18(2)35(30)55-19(3)47/h6-7,10,12,25-27,31-32,38,43-45,48H,8-9,11,14-16H2,1-5H3/t25-,26+,27+,31?,32?,38-,41-/m1/s1
InChIKeyXIXKXQZZWZJQBB-ZTQGMEAQSA-N
MW779.87 g/mol
LogP4.42
Rot. Bonds3

About [(1R,11R,12R,14R,26R)-12-cyano-5-hydroxy-6,6'-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'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-22-yl] acetate

[(1R,11R,12R,14R,26R)-12-cyano-5-hydroxy-6,6'-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'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-22-yl] acetate (PubChem CID 173478711) has the molecular formula C41H41N5O9S and a molecular weight of 779.87 g/mol. Its IUPAC name is [(1R,11R,12R,14R,26R)-12-cyano-5-hydroxy-6,6'-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'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-22-yl] acetate.

Molecular Properties

Compound Name[(1R,11R,12R,14R,26R)-12-cyano-5-hydroxy-6,6'-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'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-22-yl] acetate
PubChem CID173478711
Molecular FormulaC41H41N5O9S
Molecular Weight779.87 g/mol
Exact Mass779.26
IUPAC Name[(1R,11R,12R,14R,26R)-12-cyano-5-hydroxy-6,6'-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'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-22-yl] acetate
SMILESCOc1ccc2[nH]c3c(c2c1)CCN[C@]31CS[C@@H]2c3c(OC(C)=O)c(C)c4c(c3[C@H](COC1=O)N1C2C2N[C@H](Cc3cc(C)c(OC)c(O)c32)[C@@H]1C#N)OCO4
InChIInChI=1S/C41H41N5O9S/c1-17-10-20-11-25-26(13-42)46-27-14-52-40(49)41(39-22(8-9-43-41)23-12-21(50-4)6-7-24(23)45-39)15-56-38(32(46)31(44-25)28(20)33(48)34(17)51-5)30-29(27)37-36(53-16-54-37)18(2)35(30)55-19(3)47/h6-7,10,12,25-27,31-32,38,43-45,48H,8-9,11,14-16H2,1-5H3/t25-,26+,27+,31?,32?,38-,41-/m1/s1
InChIKeyXIXKXQZZWZJQBB-ZTQGMEAQSA-N
XLogP4.42
TPSA176.63 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds3
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500779.87
LogP ≤ 54.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze [(1R,11R,12R,14R,26R)-12-cyano-5-hydroxy-6,6'-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'-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,11R,12R,14R,26R)-12-cyano-5-hydroxy-6,6'-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'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-22-yl] acetate?
The IUPAC name of [(1R,11R,12R,14R,26R)-12-cyano-5-hydroxy-6,6'-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'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-22-yl] acetate (CID 173478711) is [(1R,11R,12R,14R,26R)-12-cyano-5-hydroxy-6,6'-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'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-22-yl] acetate.
What is the SMILES notation for [(1R,11R,12R,14R,26R)-12-cyano-5-hydroxy-6,6'-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'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-22-yl] acetate?
The canonical SMILES for [(1R,11R,12R,14R,26R)-12-cyano-5-hydroxy-6,6'-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'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-22-yl] acetate is COc1ccc2[nH]c3c(c2c1)CCN[C@]31CS[C@@H]2c3c(OC(C)=O)c(C)c4c(c3[C@H](COC1=O)N1C2C2N[C@H](Cc3cc(C)c(OC)c(O)c32)[C@@H]1C#N)OCO4.
What is the InChIKey of [(1R,11R,12R,14R,26R)-12-cyano-5-hydroxy-6,6'-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'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-22-yl] acetate?
The InChIKey is XIXKXQZZWZJQBB-ZTQGMEAQSA-N. The full InChI is InChI=1S/C41H41N5O9S/c1-17-10-20-11-25-26(13-42)46-27-14-52-40(49)41(39-22(8-9-43-41)23-12-21(50-4)6-7-24(23)45-39)15-56-38(32(46)31(44-25)28(20)33(48)34(17)51-5)30-29(27)37-36(53-16-54-37)18(2)35(30)55-19(3)47/h6-7,10,12,25-27,31-32,38,43-45,48H,8-9,11,14-16H2,1-5H3/t25-,26+,27+,31?,32?,38-,41-/m1/s1.
What are the key properties of [(1R,11R,12R,14R,26R)-12-cyano-5-hydroxy-6,6'-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'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-22-yl] acetate?
[(1R,11R,12R,14R,26R)-12-cyano-5-hydroxy-6,6'-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'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-22-yl] acetate has a molecular weight of 779.87 g/mol, XLogP of 4.42, 3 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,11R,12R,14R,26R)-12-cyano-5-hydroxy-6,6'-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'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-22-yl] acetate is sourced from PubChem (CID 173478711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).