[(1R,2'S,3S)-3-(aminomethyl)-2'-[(1R,9S,10R,12R)-3-hydroxy-4-methoxy-5,10,13-trimethyl-13-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-12-yl]-9',16'-dimethyl-6'-oxospiro[3,4-dihydro-2H-[1]benzofuro[2,3-c]pyridine-1,5'-7,12,14-trioxa-3-thiatricyclo[8.7.0.011,15]heptadeca-1(17),10,15-triene]-17'-yl] acetate — IUPAC name, SMILES, InChIKey & properties

Name: [(1R,2'S,3S)-3-(aminomethyl)-2'-[(1R,9S,10R,12R)-3-hydroxy-4-methoxy-5,10,13-trimethyl-13-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-12-yl]-9',16'-dimethyl-6'-oxospiro[3,4-dihydro-2H-[1]benzofuro[2,3-c]pyridine-1,5'-7,12,14-trioxa-3-thiatricyclo[8.7.0.011,15]heptadeca-1(17),10,15-triene]-17'-yl] acetate — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About [(1R,2'S,3S)-3-(aminomethyl)-2'-[(1R,9S,10R,12R)-3-hydroxy-4-methoxy-5,10,13-trimethyl-13-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-12-yl]-9',16'-dimethyl-6'-oxospiro[3,4-dihydro-2H-[1]benzofuro[2,3-c]pyridine-1,5'-7,12,14-trioxa-3-thiatricyclo[8.7.0.011,15]heptadeca-1(17),10,15-triene]-17'-yl] acetate

[(1R,2'S,3S)-3-(aminomethyl)-2'-[(1R,9S,10R,12R)-3-hydroxy-4-methoxy-5,10,13-trimethyl-13-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-12-yl]-9',16'-dimethyl-6'-oxospiro[3,4-dihydro-2H-[1]benzofuro[2,3-c]pyridine-1,5'-7,12,14-trioxa-3-thiatricyclo[8.7.0.011,15]heptadeca-1(17),10,15-triene]-17'-yl] acetate (PubChem CID 174034480) has the molecular formula C44H51N3O9S and a molecular weight of 797.97 g/mol. Its IUPAC name is [(1R,2'S,3S)-3-(aminomethyl)-2'-[(1R,9S,10R,12R)-3-hydroxy-4-methoxy-5,10,13-trimethyl-13-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-12-yl]-9',16'-dimethyl-6'-oxospiro[3,4-dihydro-2H-[1]benzofuro[2,3-c]pyridine-1,5'-7,12,14-trioxa-3-thiatricyclo[8.7.0.011,15]heptadeca-1(17),10,15-triene]-17'-yl] acetate.

Molecular Properties

Compound Name	[(1R,2'S,3S)-3-(aminomethyl)-2'-[(1R,9S,10R,12R)-3-hydroxy-4-methoxy-5,10,13-trimethyl-13-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-12-yl]-9',16'-dimethyl-6'-oxospiro[3,4-dihydro-2H-[1]benzofuro[2,3-c]pyridine-1,5'-7,12,14-trioxa-3-thiatricyclo[8.7.0.011,15]heptadeca-1(17),10,15-triene]-17'-yl] acetate
PubChem CID	174034480
Molecular Formula	C44H51N3O9S
Molecular Weight	797.97 g/mol
Exact Mass	797.33
IUPAC Name	[(1R,2'S,3S)-3-(aminomethyl)-2'-[(1R,9S,10R,12R)-3-hydroxy-4-methoxy-5,10,13-trimethyl-13-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-12-yl]-9',16'-dimethyl-6'-oxospiro[3,4-dihydro-2H-[1]benzofuro[2,3-c]pyridine-1,5'-7,12,14-trioxa-3-thiatricyclo[8.7.0.011,15]heptadeca-1(17),10,15-triene]-17'-yl] acetate
SMILES	COc1c(C)cc2c(c1O)[C@H]1[C@H]([C@@H]3SC[C@]4(N[C@H](CN)Cc5c4oc4ccccc54)C(=O)OCC(C)c4c5c(c(C)c(OC(C)=O)c43)OCO5)C[C@@H](C)[C@H](C2)N1C
InChI	InChI=1S/C44H51N3O9S/c1-20-13-29(35-33-25(14-30(20)47(35)6)12-21(2)37(51-7)36(33)49)41-34-32(40-39(53-19-54-40)23(4)38(34)55-24(5)48)22(3)17-52-43(50)44(18-57-41)42-28(15-26(16-45)46-44)27-10-8-9-11-31(27)56-42/h8-12,20,22,26,29-30,35,41,46,49H,13-19,45H2,1-7H3/t20-,22?,26+,29-,30+,35-,41+,44-/m1/s1
InChIKey	GZUGXKCZPHUOGW-LHPZDDFTSA-N
XLogP	6.47
TPSA	154.95 Å²
H-Bond Donors	3
H-Bond Acceptors	13
Rotatable Bonds	4
Heavy Atoms	57
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	797.97
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	3
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'}

Analyze [(1R,2'S,3S)-3-(aminomethyl)-2'-[(1R,9S,10R,12R)-3-hydroxy-4-methoxy-5,10,13-trimethyl-13-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-12-yl]-9',16'-dimethyl-6'-oxospiro[3,4-dihydro-2H-[1]benzofuro[2,3-c]pyridine-1,5'-7,12,14-trioxa-3-thiatricyclo[8.7.0.011,15]heptadeca-1(17),10,15-triene]-17'-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2'S,3S)-3-(aminomethyl)-2'-[(1R,9S,10R,12R)-3-hydroxy-4-methoxy-5,10,13-trimethyl-13-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-12-yl]-9',16'-dimethyl-6'-oxospiro[3,4-dihydro-2H-[1]benzofuro[2,3-c]pyridine-1,5'-7,12,14-trioxa-3-thiatricyclo[8.7.0.011,15]heptadeca-1(17),10,15-triene]-17'-yl] acetate?

The IUPAC name of [(1R,2'S,3S)-3-(aminomethyl)-2'-[(1R,9S,10R,12R)-3-hydroxy-4-methoxy-5,10,13-trimethyl-13-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-12-yl]-9',16'-dimethyl-6'-oxospiro[3,4-dihydro-2H-[1]benzofuro[2,3-c]pyridine-1,5'-7,12,14-trioxa-3-thiatricyclo[8.7.0.011,15]heptadeca-1(17),10,15-triene]-17'-yl] acetate (CID 174034480) is [(1R,2'S,3S)-3-(aminomethyl)-2'-[(1R,9S,10R,12R)-3-hydroxy-4-methoxy-5,10,13-trimethyl-13-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-12-yl]-9',16'-dimethyl-6'-oxospiro[3,4-dihydro-2H-[1]benzofuro[2,3-c]pyridine-1,5'-7,12,14-trioxa-3-thiatricyclo[8.7.0.011,15]heptadeca-1(17),10,15-triene]-17'-yl] acetate.

What is the SMILES notation for [(1R,2'S,3S)-3-(aminomethyl)-2'-[(1R,9S,10R,12R)-3-hydroxy-4-methoxy-5,10,13-trimethyl-13-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-12-yl]-9',16'-dimethyl-6'-oxospiro[3,4-dihydro-2H-[1]benzofuro[2,3-c]pyridine-1,5'-7,12,14-trioxa-3-thiatricyclo[8.7.0.011,15]heptadeca-1(17),10,15-triene]-17'-yl] acetate?

The canonical SMILES for [(1R,2'S,3S)-3-(aminomethyl)-2'-[(1R,9S,10R,12R)-3-hydroxy-4-methoxy-5,10,13-trimethyl-13-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-12-yl]-9',16'-dimethyl-6'-oxospiro[3,4-dihydro-2H-[1]benzofuro[2,3-c]pyridine-1,5'-7,12,14-trioxa-3-thiatricyclo[8.7.0.011,15]heptadeca-1(17),10,15-triene]-17'-yl] acetate is COc1c(C)cc2c(c1O)[C@H]1[C@H]([C@@H]3SC[C@]4(N[C@H](CN)Cc5c4oc4ccccc54)C(=O)OCC(C)c4c5c(c(C)c(OC(C)=O)c43)OCO5)C[C@@H](C)[C@H](C2)N1C.

What is the InChIKey of [(1R,2'S,3S)-3-(aminomethyl)-2'-[(1R,9S,10R,12R)-3-hydroxy-4-methoxy-5,10,13-trimethyl-13-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-12-yl]-9',16'-dimethyl-6'-oxospiro[3,4-dihydro-2H-[1]benzofuro[2,3-c]pyridine-1,5'-7,12,14-trioxa-3-thiatricyclo[8.7.0.011,15]heptadeca-1(17),10,15-triene]-17'-yl] acetate?

The InChIKey is GZUGXKCZPHUOGW-LHPZDDFTSA-N. The full InChI is InChI=1S/C44H51N3O9S/c1-20-13-29(35-33-25(14-30(20)47(35)6)12-21(2)37(51-7)36(33)49)41-34-32(40-39(53-19-54-40)23(4)38(34)55-24(5)48)22(3)17-52-43(50)44(18-57-41)42-28(15-26(16-45)46-44)27-10-8-9-11-31(27)56-42/h8-12,20,22,26,29-30,35,41,46,49H,13-19,45H2,1-7H3/t20-,22?,26+,29-,30+,35-,41+,44-/m1/s1.

What are the key properties of [(1R,2'S,3S)-3-(aminomethyl)-2'-[(1R,9S,10R,12R)-3-hydroxy-4-methoxy-5,10,13-trimethyl-13-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-12-yl]-9',16'-dimethyl-6'-oxospiro[3,4-dihydro-2H-[1]benzofuro[2,3-c]pyridine-1,5'-7,12,14-trioxa-3-thiatricyclo[8.7.0.011,15]heptadeca-1(17),10,15-triene]-17'-yl] acetate?

Where does this data come from?

All data for [(1R,2'S,3S)-3-(aminomethyl)-2'-[(1R,9S,10R,12R)-3-hydroxy-4-methoxy-5,10,13-trimethyl-13-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-12-yl]-9',16'-dimethyl-6'-oxospiro[3,4-dihydro-2H-[1]benzofuro[2,3-c]pyridine-1,5'-7,12,14-trioxa-3-thiatricyclo[8.7.0.011,15]heptadeca-1(17),10,15-triene]-17'-yl] acetate is sourced from PubChem (CID 174034480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).