[(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 — IUPAC name, SMILES, InChIKey & properties

About [(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

[(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 (PubChem CID 59420368) has the molecular formula C44H45N5O9S and a molecular weight of 819.94 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name	[(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
PubChem CID	59420368
Molecular Formula	C44H45N5O9S
Molecular Weight	819.94 g/mol
Exact Mass	819.29
IUPAC Name	[(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
SMILES	C=CCN1[C@H]2c3c(cc(C)c(OC)c3O)C[C@H]1[C@H](C#N)N1C2[C@@H]2SC[C@]3(NCCc4c3[nH]c3ccc(OC)cc43)C(=O)OC[C@@H]1c1c3c(c(C)c(OC(C)=O)c12)OCO3
InChI	InChI=1S/C44H45N5O9S/c1-7-12-48-28-14-23-13-20(2)37(54-6)36(51)31(23)34(48)35-41-33-32(40-39(56-19-57-40)21(3)38(33)58-22(4)50)30(49(35)29(28)16-45)17-55-43(52)44(18-59-41)42-25(10-11-46-44)26-15-24(53-5)8-9-27(26)47-42/h7-9,13,15,28-30,34-35,41,46-47,51H,1,10-12,14,17-19H2,2-6H3/t28-,29-,30+,34-,35?,41+,44+/m0/s1
InChIKey	MMDHJOYRJQFEOJ-QWMDDIKCSA-N
XLogP	5.32
TPSA	167.84 Å²
H-Bond Donors	3
H-Bond Acceptors	14
Rotatable Bonds	5
Heavy Atoms	59
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	819.94
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	3
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,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?

The IUPAC name of [(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) is [(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.

What is the SMILES notation for [(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?

The canonical SMILES for [(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 is C=CCN1[C@H]2c3c(cc(C)c(OC)c3O)C[C@H]1[C@H](C#N)N1C2[C@@H]2SC[C@]3(NCCc4c3[nH]c3ccc(OC)cc43)C(=O)OC[C@@H]1c1c3c(c(C)c(OC(C)=O)c12)OCO3.

What is the InChIKey of [(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?

The InChIKey is MMDHJOYRJQFEOJ-QWMDDIKCSA-N. The full InChI is InChI=1S/C44H45N5O9S/c1-7-12-48-28-14-23-13-20(2)37(54-6)36(51)31(23)34(48)35-41-33-32(40-39(56-19-57-40)21(3)38(33)58-22(4)50)30(49(35)29(28)16-45)17-55-43(52)44(18-59-41)42-25(10-11-46-44)26-15-24(53-5)8-9-27(26)47-42/h7-9,13,15,28-30,34-35,41,46-47,51H,1,10-12,14,17-19H2,2-6H3/t28-,29-,30+,34-,35?,41+,44+/m0/s1.

What are the key properties of [(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?

Where does this data come from?

All data for [(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 is sourced from PubChem (CID 59420368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).