[(1R,2R,3S,3'R,13R,25R)-3'-(aminomethyl)-5-hydroxy-6-methoxy-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

About [(1R,2R,3S,3'R,13R,25R)-3'-(aminomethyl)-5-hydroxy-6-methoxy-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

[(1R,2R,3S,3'R,13R,25R)-3'-(aminomethyl)-5-hydroxy-6-methoxy-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 (PubChem CID 174093653) has the molecular formula C42H47N5O8S and a molecular weight of 781.93 g/mol. Its IUPAC name is [(1R,2R,3S,3'R,13R,25R)-3'-(aminomethyl)-5-hydroxy-6-methoxy-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.

Molecular Properties

Compound Name	[(1R,2R,3S,3'R,13R,25R)-3'-(aminomethyl)-5-hydroxy-6-methoxy-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
PubChem CID	174093653
Molecular Formula	C42H47N5O8S
Molecular Weight	781.93 g/mol
Exact Mass	781.31
IUPAC Name	[(1R,2R,3S,3'R,13R,25R)-3'-(aminomethyl)-5-hydroxy-6-methoxy-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
SMILES	COc1c(C)cc2c(c1O)[C@H]1[C@@H]3[C@@H]4SC[C@]5(N[C@@H](CN)Cc6c5[nH]c5ccccc65)C(=O)OC[C@@H](c5c6c(c(C)c(OC(C)=O)c54)OCO6)N3C(C)(C2)CN1C
InChI	InChI=1S/C42H47N5O8S/c1-19-11-22-13-41(4)16-46(5)31(28(22)33(49)34(19)51-6)32-38-30-29(37-36(53-18-54-37)20(2)35(30)55-21(3)48)27(47(32)41)15-52-40(50)42(17-56-38)39-25(12-23(14-43)45-42)24-9-7-8-10-26(24)44-39/h7-11,23,27,31-32,38,44-45,49H,12-18,43H2,1-6H3/t23-,27+,31+,32-,38-,41?,42-/m1/s1
InChIKey	BLQPANXCYNZEID-HILDEHHJSA-N
XLogP	4.58
TPSA	160.84 Å²
H-Bond Donors	4
H-Bond Acceptors	13
Rotatable Bonds	3
Heavy Atoms	56
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	781.93
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3S,3'R,13R,25R)-3'-(aminomethyl)-5-hydroxy-6-methoxy-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?

The IUPAC name of [(1R,2R,3S,3'R,13R,25R)-3'-(aminomethyl)-5-hydroxy-6-methoxy-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 174093653) is [(1R,2R,3S,3'R,13R,25R)-3'-(aminomethyl)-5-hydroxy-6-methoxy-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.

What is the SMILES notation for [(1R,2R,3S,3'R,13R,25R)-3'-(aminomethyl)-5-hydroxy-6-methoxy-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?

The canonical SMILES for [(1R,2R,3S,3'R,13R,25R)-3'-(aminomethyl)-5-hydroxy-6-methoxy-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 is COc1c(C)cc2c(c1O)[C@H]1[C@@H]3[C@@H]4SC[C@]5(N[C@@H](CN)Cc6c5[nH]c5ccccc65)C(=O)OC[C@@H](c5c6c(c(C)c(OC(C)=O)c54)OCO6)N3C(C)(C2)CN1C.

What is the InChIKey of [(1R,2R,3S,3'R,13R,25R)-3'-(aminomethyl)-5-hydroxy-6-methoxy-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?

The InChIKey is BLQPANXCYNZEID-HILDEHHJSA-N. The full InChI is InChI=1S/C42H47N5O8S/c1-19-11-22-13-41(4)16-46(5)31(28(22)33(49)34(19)51-6)32-38-30-29(37-36(53-18-54-37)20(2)35(30)55-21(3)48)27(47(32)41)15-52-40(50)42(17-56-38)39-25(12-23(14-43)45-42)24-9-7-8-10-26(24)44-39/h7-11,23,27,31-32,38,44-45,49H,12-18,43H2,1-6H3/t23-,27+,31+,32-,38-,41?,42-/m1/s1.

What are the key properties of [(1R,2R,3S,3'R,13R,25R)-3'-(aminomethyl)-5-hydroxy-6-methoxy-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?

Where does this data come from?

All data for [(1R,2R,3S,3'R,13R,25R)-3'-(aminomethyl)-5-hydroxy-6-methoxy-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 is sourced from PubChem (CID 174093653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).