[(1R,3S,11S,14R,26R)-2'-amino-5-hydroxy-6,6'-dimethoxy-7,21,30-trimethyl-27-methylidenespiro[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'-4,9-dihydro-3H-pyrido[3,4-b]indole]-22-yl] acetate

C42H47N5O8S — CID 173495642

IUPAC[(1R,3S,11S,14R,26R)-2'-amino-5-hydroxy-6,6'-dimethoxy-7,21,30-trimethyl-27-methylidenespiro[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'-4,9-dihydro-3H-pyrido[3,4-b]indole]-22-yl] acetate
SMILESC=C1OC[C@H]2c3c4c(c(C)c(OC(C)=O)c3[C@@H](SC[C@@]13c1[nH]c5ccc(OC)cc5c1CCN3N)C1[C@@H]3c5c(cc(C)c(OC)c5O)C[C@@H](CN12)N3C)OCO4
InChIInChI=1S/C42H47N5O8S/c1-19-12-23-13-24-15-46-29-16-52-21(3)42(41-26(10-11-47(42)43)27-14-25(50-6)8-9-28(27)44-41)17-56-40(34(46)33(45(24)5)30(23)35(49)36(19)51-7)32-31(29)39-38(53-18-54-39)20(2)37(32)55-22(4)48/h8-9,12,14,24,29,33-34,40,44,49H,3,10-11,13,15-18,43H2,1-2,4-7H3/t24-,29-,33-,34?,40+,42-/m0/s1
InChIKeyLLIAAHCBKBWFQG-NKMISMLCSA-N
MW781.93 g/mol
LogP5.44
Rot. Bonds3

About [(1R,3S,11S,14R,26R)-2'-amino-5-hydroxy-6,6'-dimethoxy-7,21,30-trimethyl-27-methylidenespiro[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'-4,9-dihydro-3H-pyrido[3,4-b]indole]-22-yl] acetate

[(1R,3S,11S,14R,26R)-2'-amino-5-hydroxy-6,6'-dimethoxy-7,21,30-trimethyl-27-methylidenespiro[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'-4,9-dihydro-3H-pyrido[3,4-b]indole]-22-yl] acetate (PubChem CID 173495642) has the molecular formula C42H47N5O8S and a molecular weight of 781.93 g/mol. Its IUPAC name is [(1R,3S,11S,14R,26R)-2'-amino-5-hydroxy-6,6'-dimethoxy-7,21,30-trimethyl-27-methylidenespiro[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'-4,9-dihydro-3H-pyrido[3,4-b]indole]-22-yl] acetate.

Molecular Properties

Compound Name[(1R,3S,11S,14R,26R)-2'-amino-5-hydroxy-6,6'-dimethoxy-7,21,30-trimethyl-27-methylidenespiro[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'-4,9-dihydro-3H-pyrido[3,4-b]indole]-22-yl] acetate
PubChem CID173495642
Molecular FormulaC42H47N5O8S
Molecular Weight781.93 g/mol
Exact Mass781.31
IUPAC Name[(1R,3S,11S,14R,26R)-2'-amino-5-hydroxy-6,6'-dimethoxy-7,21,30-trimethyl-27-methylidenespiro[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'-4,9-dihydro-3H-pyrido[3,4-b]indole]-22-yl] acetate
SMILESC=C1OC[C@H]2c3c4c(c(C)c(OC(C)=O)c3[C@@H](SC[C@@]13c1[nH]c5ccc(OC)cc5c1CCN3N)C1[C@@H]3c5c(cc(C)c(OC)c5O)C[C@@H](CN12)N3C)OCO4
InChIInChI=1S/C42H47N5O8S/c1-19-12-23-13-24-15-46-29-16-52-21(3)42(41-26(10-11-47(42)43)27-14-25(50-6)8-9-28(27)44-41)17-56-40(34(46)33(45(24)5)30(23)35(49)36(19)51-7)32-31(29)39-38(53-18-54-39)20(2)37(32)55-22(4)48/h8-9,12,14,24,29,33-34,40,44,49H,3,10-11,13,15-18,43H2,1-2,4-7H3/t24-,29-,33-,34?,40+,42-/m0/s1
InChIKeyLLIAAHCBKBWFQG-NKMISMLCSA-N
XLogP5.44
TPSA144.21 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds3
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500781.93
LogP ≤ 55.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze [(1R,3S,11S,14R,26R)-2'-amino-5-hydroxy-6,6'-dimethoxy-7,21,30-trimethyl-27-methylidenespiro[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'-4,9-dihydro-3H-pyrido[3,4-b]indole]-22-yl] acetate with MolForge

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Related Compounds

(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,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,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,2R,3S,13R,25R)-5-hydroxy-6,6'-dimethoxy-7,11,20,30-tetramethyl-26-oxospiro[16,18,27-trioxa-23-thia-12,30-diazaheptacyclo[11.9.6.23,11.02,12.04,9.014,22.015,19]triaconta-4(9),5,7,14,19,21-hexaene-25,1'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-21-yl] acetate
CID 174034994
[(1R,3R,11S,14R,26R)-5-hydroxy-6-methoxy-6',7,21-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 142211721
[(1R,3S,11S,12R,14S,26R)-12-cyano-5-hydroxy-6,6'-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'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-22-yl] acetate
CID 59420368
[(1R,3R,11S,14R,26R)-6'-fluoro-5-hydroxy-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 142211712
[(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
[(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,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
(5,11-dihydroxy-6,6'-dimethoxy-7,20,29-trimethyl-25-oxospiro[16,18,26-trioxa-23-thia-12,29-diazaheptacyclo[11.9.5.23,11.02,12.04,9.014,22.015,19]nonacosa-4(9),5,7,14,19,21-hexaene-24,1'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-21-yl) acetate
CID 123426764
[(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

Frequently Asked Questions

What is the IUPAC name of [(1R,3S,11S,14R,26R)-2'-amino-5-hydroxy-6,6'-dimethoxy-7,21,30-trimethyl-27-methylidenespiro[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'-4,9-dihydro-3H-pyrido[3,4-b]indole]-22-yl] acetate?
The IUPAC name of [(1R,3S,11S,14R,26R)-2'-amino-5-hydroxy-6,6'-dimethoxy-7,21,30-trimethyl-27-methylidenespiro[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'-4,9-dihydro-3H-pyrido[3,4-b]indole]-22-yl] acetate (CID 173495642) is [(1R,3S,11S,14R,26R)-2'-amino-5-hydroxy-6,6'-dimethoxy-7,21,30-trimethyl-27-methylidenespiro[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'-4,9-dihydro-3H-pyrido[3,4-b]indole]-22-yl] acetate.
What is the SMILES notation for [(1R,3S,11S,14R,26R)-2'-amino-5-hydroxy-6,6'-dimethoxy-7,21,30-trimethyl-27-methylidenespiro[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'-4,9-dihydro-3H-pyrido[3,4-b]indole]-22-yl] acetate?
The canonical SMILES for [(1R,3S,11S,14R,26R)-2'-amino-5-hydroxy-6,6'-dimethoxy-7,21,30-trimethyl-27-methylidenespiro[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'-4,9-dihydro-3H-pyrido[3,4-b]indole]-22-yl] acetate is C=C1OC[C@H]2c3c4c(c(C)c(OC(C)=O)c3[C@@H](SC[C@@]13c1[nH]c5ccc(OC)cc5c1CCN3N)C1[C@@H]3c5c(cc(C)c(OC)c5O)C[C@@H](CN12)N3C)OCO4.
What is the InChIKey of [(1R,3S,11S,14R,26R)-2'-amino-5-hydroxy-6,6'-dimethoxy-7,21,30-trimethyl-27-methylidenespiro[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'-4,9-dihydro-3H-pyrido[3,4-b]indole]-22-yl] acetate?
The InChIKey is LLIAAHCBKBWFQG-NKMISMLCSA-N. The full InChI is InChI=1S/C42H47N5O8S/c1-19-12-23-13-24-15-46-29-16-52-21(3)42(41-26(10-11-47(42)43)27-14-25(50-6)8-9-28(27)44-41)17-56-40(34(46)33(45(24)5)30(23)35(49)36(19)51-7)32-31(29)39-38(53-18-54-39)20(2)37(32)55-22(4)48/h8-9,12,14,24,29,33-34,40,44,49H,3,10-11,13,15-18,43H2,1-2,4-7H3/t24-,29-,33-,34?,40+,42-/m0/s1.
What are the key properties of [(1R,3S,11S,14R,26R)-2'-amino-5-hydroxy-6,6'-dimethoxy-7,21,30-trimethyl-27-methylidenespiro[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'-4,9-dihydro-3H-pyrido[3,4-b]indole]-22-yl] acetate?
[(1R,3S,11S,14R,26R)-2'-amino-5-hydroxy-6,6'-dimethoxy-7,21,30-trimethyl-27-methylidenespiro[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'-4,9-dihydro-3H-pyrido[3,4-b]indole]-22-yl] acetate has a molecular weight of 781.93 g/mol, XLogP of 5.44, 3 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S,11S,14R,26R)-2'-amino-5-hydroxy-6,6'-dimethoxy-7,21,30-trimethyl-27-methylidenespiro[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'-4,9-dihydro-3H-pyrido[3,4-b]indole]-22-yl] acetate is sourced from PubChem (CID 173495642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).