[(1R,3R,11S,12R,14R,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] 3-phenylprop-2-enoate

C49H47N5O8S — CID 91333155

IUPAC[(1R,3R,11S,12R,14R,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] 3-phenylprop-2-enoate
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=Cc7ccccc7)c54)OCO6)N3[C@@H](C#N)[C@H](C2)N1C
InChIInChI=1S/C49H47N5O8S/c1-25-18-28-19-32-33(20-50)54-34-21-59-22-35(55)49(48-30(16-17-51-49)29-12-8-9-13-31(29)52-48)23-63-47(41(54)40(53(32)3)37(28)42(57)43(25)58-4)39-38(34)46-45(60-24-61-46)26(2)44(39)62-36(56)15-14-27-10-6-5-7-11-27/h5-15,18,32-34,40-41,47,51-52,57H,16-17,19,21-24H2,1-4H3/t32-,33-,34-,40+,41?,47+,49-/m0/s1
InChIKeyDGZJQELXBCPSCB-GVQFDTBKSA-N
MW866.01 g/mol
LogP6.49
Rot. Bonds4

About [(1R,3R,11S,12R,14R,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] 3-phenylprop-2-enoate

[(1R,3R,11S,12R,14R,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] 3-phenylprop-2-enoate (PubChem CID 91333155) has the molecular formula C49H47N5O8S and a molecular weight of 866.01 g/mol. Its IUPAC name is [(1R,3R,11S,12R,14R,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] 3-phenylprop-2-enoate.

Molecular Properties

Compound Name[(1R,3R,11S,12R,14R,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] 3-phenylprop-2-enoate
PubChem CID91333155
Molecular FormulaC49H47N5O8S
Molecular Weight866.01 g/mol
Exact Mass865.31
IUPAC Name[(1R,3R,11S,12R,14R,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] 3-phenylprop-2-enoate
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=Cc7ccccc7)c54)OCO6)N3[C@@H](C#N)[C@H](C2)N1C
InChIInChI=1S/C49H47N5O8S/c1-25-18-28-19-32-33(20-50)54-34-21-59-22-35(55)49(48-30(16-17-51-49)29-12-8-9-13-31(29)52-48)23-63-47(41(54)40(53(32)3)37(28)42(57)43(25)58-4)39-38(34)46-45(60-24-61-46)26(2)44(39)62-36(56)15-14-27-10-6-5-7-11-27/h5-15,18,32-34,40-41,47,51-52,57H,16-17,19,21-24H2,1-4H3/t32-,33-,34-,40+,41?,47+,49-/m0/s1
InChIKeyDGZJQELXBCPSCB-GVQFDTBKSA-N
XLogP6.49
TPSA158.61 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds4
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500866.01
LogP ≤ 56.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [(1R,3R,11S,12R,14R,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] 3-phenylprop-2-enoate with MolForge

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Related Compounds

[(1R,3R,11S,12R,14R,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] acetate;(1R,3R,11S,12R,14R,26R)-5,22-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(23),16(20),21-hexaene-26,1'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-12-carbonitrile
CID 159617031
[(1R,3S,11R,12R,14R,26R)-12-cyano-5,6'-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 173479524
[(1R,3R,11S,12R,14S,26R)-12-cyano-5-hydroxy-6-methoxy-2',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'-4,9-dihydro-3H-pyrido[3,4-b]indole]-22-yl] acetate
CID 58658979
[(1R,3R,11S,12R,14R,26R)-12-cyano-5-hydroxy-6,7'-dimethoxy-7,21,30-trimethyl-6'-[(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),5,7,15,20,22-hexaene-26,1'-3,4-dihydro-2H-isoquinoline]-22-yl] 3-phenylprop-2-enoate
CID 91140680
[(1S,2R,3R,11S,12S,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 23351671
[(1R,2R,3S,11S,12S,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 174025705
[(1R,3S,11S,12R,14R,26R)-12-cyano-5,6'-dihydroxy-6,7'-dimethoxy-7,21-dimethyl-27-oxo-30-prop-2-enylspiro[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] 3-phenylprop-2-enoate
CID 91240357
[(1R,3R,11S,12S,14R,26R)-5,12-dihydroxy-6,6'-dimethoxy-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 89042237
[(1R,3R,11S,12S,14S,26R)-5,12-dihydroxy-6,6'-dimethoxy-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 58658977
[(1R,3S,11R,12R,14R,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 173479529
[(1R,3R,11R,12S,14S,26R)-6',12-dihydroxy-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]-22-yl] (E)-3-phenylprop-2-enoate
CID 59384087
[(1R,3R,11S,12S,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] 2,2,3,3,4,4,4-heptafluorobutanoate
CID 89047463

Frequently Asked Questions

What is the IUPAC name of [(1R,3R,11S,12R,14R,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] 3-phenylprop-2-enoate?
The IUPAC name of [(1R,3R,11S,12R,14R,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] 3-phenylprop-2-enoate (CID 91333155) is [(1R,3R,11S,12R,14R,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] 3-phenylprop-2-enoate.
What is the SMILES notation for [(1R,3R,11S,12R,14R,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] 3-phenylprop-2-enoate?
The canonical SMILES for [(1R,3R,11S,12R,14R,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] 3-phenylprop-2-enoate 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=Cc7ccccc7)c54)OCO6)N3[C@@H](C#N)[C@H](C2)N1C.
What is the InChIKey of [(1R,3R,11S,12R,14R,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] 3-phenylprop-2-enoate?
The InChIKey is DGZJQELXBCPSCB-GVQFDTBKSA-N. The full InChI is InChI=1S/C49H47N5O8S/c1-25-18-28-19-32-33(20-50)54-34-21-59-22-35(55)49(48-30(16-17-51-49)29-12-8-9-13-31(29)52-48)23-63-47(41(54)40(53(32)3)37(28)42(57)43(25)58-4)39-38(34)46-45(60-24-61-46)26(2)44(39)62-36(56)15-14-27-10-6-5-7-11-27/h5-15,18,32-34,40-41,47,51-52,57H,16-17,19,21-24H2,1-4H3/t32-,33-,34-,40+,41?,47+,49-/m0/s1.
What are the key properties of [(1R,3R,11S,12R,14R,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] 3-phenylprop-2-enoate?
[(1R,3R,11S,12R,14R,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] 3-phenylprop-2-enoate has a molecular weight of 866.01 g/mol, XLogP of 6.49, 4 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3R,11S,12R,14R,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] 3-phenylprop-2-enoate is sourced from PubChem (CID 91333155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).