[(1R,11S,12R,14R,26R)-12-cyano-5,6'-dihydroxy-6-methoxy-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

About [(1R,11S,12R,14R,26R)-12-cyano-5,6'-dihydroxy-6-methoxy-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

[(1R,11S,12R,14R,26R)-12-cyano-5,6'-dihydroxy-6-methoxy-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 (PubChem CID 89022925) has the molecular formula C43H43N5O9S and a molecular weight of 805.91 g/mol. Its IUPAC name is [(1R,11S,12R,14R,26R)-12-cyano-5,6'-dihydroxy-6-methoxy-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.

Molecular Properties

Compound Name	[(1R,11S,12R,14R,26R)-12-cyano-5,6'-dihydroxy-6-methoxy-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
PubChem CID	89022925
Molecular Formula	C43H43N5O9S
Molecular Weight	805.91 g/mol
Exact Mass	805.28
IUPAC Name	[(1R,11S,12R,14R,26R)-12-cyano-5,6'-dihydroxy-6-methoxy-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
SMILES	C=CCN1C2c3c(cc(C)c(OC)c3O)C[C@H]1[C@H](C#N)N1C2[C@@H]2SC[C@]3(NCCc4c3[nH]c3ccc(O)cc43)C(=O)OC[C@H]1c1c3c(c(C)c(OC(C)=O)c12)OCO3
InChI	InChI=1S/C43H43N5O9S/c1-6-11-47-27-13-22-12-19(2)36(53-5)35(51)30(22)33(47)34-40-32-31(39-38(55-18-56-39)20(3)37(32)57-21(4)49)29(48(34)28(27)15-44)16-54-42(52)43(17-58-40)41-24(9-10-45-43)25-14-23(50)7-8-26(25)46-41/h6-8,12,14,27-29,33-34,40,45-46,50-51H,1,9-11,13,16-18H2,2-5H3/t27-,28-,29-,33?,34?,40+,43+/m0/s1
InChIKey	PNQOXQOXGDSWJQ-TXLCATBDSA-N
XLogP	5.02
TPSA	178.84 Å²
H-Bond Donors	4
H-Bond Acceptors	14
Rotatable Bonds	4
Heavy Atoms	58
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	805.91
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of [(1R,11S,12R,14R,26R)-12-cyano-5,6'-dihydroxy-6-methoxy-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?

The IUPAC name of [(1R,11S,12R,14R,26R)-12-cyano-5,6'-dihydroxy-6-methoxy-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 89022925) is [(1R,11S,12R,14R,26R)-12-cyano-5,6'-dihydroxy-6-methoxy-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.

What is the SMILES notation for [(1R,11S,12R,14R,26R)-12-cyano-5,6'-dihydroxy-6-methoxy-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?

The canonical SMILES for [(1R,11S,12R,14R,26R)-12-cyano-5,6'-dihydroxy-6-methoxy-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 is C=CCN1C2c3c(cc(C)c(OC)c3O)C[C@H]1[C@H](C#N)N1C2[C@@H]2SC[C@]3(NCCc4c3[nH]c3ccc(O)cc43)C(=O)OC[C@H]1c1c3c(c(C)c(OC(C)=O)c12)OCO3.

What is the InChIKey of [(1R,11S,12R,14R,26R)-12-cyano-5,6'-dihydroxy-6-methoxy-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?

The InChIKey is PNQOXQOXGDSWJQ-TXLCATBDSA-N. The full InChI is InChI=1S/C43H43N5O9S/c1-6-11-47-27-13-22-12-19(2)36(53-5)35(51)30(22)33(47)34-40-32-31(39-38(55-18-56-39)20(3)37(32)57-21(4)49)29(48(34)28(27)15-44)16-54-42(52)43(17-58-40)41-24(9-10-45-43)25-14-23(50)7-8-26(25)46-41/h6-8,12,14,27-29,33-34,40,45-46,50-51H,1,9-11,13,16-18H2,2-5H3/t27-,28-,29-,33?,34?,40+,43+/m0/s1.

What are the key properties of [(1R,11S,12R,14R,26R)-12-cyano-5,6'-dihydroxy-6-methoxy-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?

Where does this data come from?

All data for [(1R,11S,12R,14R,26R)-12-cyano-5,6'-dihydroxy-6-methoxy-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 is sourced from PubChem (CID 89022925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).