[(1R,3R,3'S,4S,12S,13R,14R,27R)-3,10-dihydroxy-3'-(hydroxymethyl)-9-methoxy-8,17,30-trimethyl-26-oxospiro[19,21,25-trioxa-29-thia-2,30-diazaoctacyclo[12.9.6.14,12.02,13.03,5.06,11.015,23.018,22]triaconta-6(11),7,9,15,17,22-hexaene-27,1'-3,4-dihydro-2H-[1]benzofuro[2,3-c]pyridine]-16-yl] acetate

C41H41N3O11S — CID 174025677

IUPAC[(1R,3R,3'S,4S,12S,13R,14R,27R)-3,10-dihydroxy-3'-(hydroxymethyl)-9-methoxy-8,17,30-trimethyl-26-oxospiro[19,21,25-trioxa-29-thia-2,30-diazaoctacyclo[12.9.6.14,12.02,13.03,5.06,11.015,23.018,22]triaconta-6(11),7,9,15,17,22-hexaene-27,1'-3,4-dihydro-2H-[1]benzofuro[2,3-c]pyridine]-16-yl] acetate
SMILESCOc1c(C)cc2c(c1O)[C@H]1C3[C@@H]4SC[C@]5(N[C@H](CO)Cc6c5oc5ccccc65)C(=O)OC[C@@H](c5c6c(c(C)c(OC(C)=O)c54)OCO6)N3[C@@]3(O)C2[C@@H]3N1C
InChIInChI=1S/C41H41N3O11S/c1-16-10-22-25(31(47)32(16)50-5)29-30-36-27-26(35-34(52-15-53-35)17(2)33(27)54-18(3)46)23(44(30)41(49)28(22)37(41)43(29)4)13-51-39(48)40(14-56-36)38-21(11-19(12-45)42-40)20-8-6-7-9-24(20)55-38/h6-10,19,23,28-30,36-37,42,45,47,49H,11-15H2,1-5H3/t19-,23-,28?,29-,30?,36+,37-,40+,41+/m0/s1
InChIKeyBJVVNRKFVNZNJR-HLVKYKTESA-N
MW783.86 g/mol
LogP3.73
Rot. Bonds3

About [(1R,3R,3'S,4S,12S,13R,14R,27R)-3,10-dihydroxy-3'-(hydroxymethyl)-9-methoxy-8,17,30-trimethyl-26-oxospiro[19,21,25-trioxa-29-thia-2,30-diazaoctacyclo[12.9.6.14,12.02,13.03,5.06,11.015,23.018,22]triaconta-6(11),7,9,15,17,22-hexaene-27,1'-3,4-dihydro-2H-[1]benzofuro[2,3-c]pyridine]-16-yl] acetate

[(1R,3R,3'S,4S,12S,13R,14R,27R)-3,10-dihydroxy-3'-(hydroxymethyl)-9-methoxy-8,17,30-trimethyl-26-oxospiro[19,21,25-trioxa-29-thia-2,30-diazaoctacyclo[12.9.6.14,12.02,13.03,5.06,11.015,23.018,22]triaconta-6(11),7,9,15,17,22-hexaene-27,1'-3,4-dihydro-2H-[1]benzofuro[2,3-c]pyridine]-16-yl] acetate (PubChem CID 174025677) has the molecular formula C41H41N3O11S and a molecular weight of 783.86 g/mol. Its IUPAC name is [(1R,3R,3'S,4S,12S,13R,14R,27R)-3,10-dihydroxy-3'-(hydroxymethyl)-9-methoxy-8,17,30-trimethyl-26-oxospiro[19,21,25-trioxa-29-thia-2,30-diazaoctacyclo[12.9.6.14,12.02,13.03,5.06,11.015,23.018,22]triaconta-6(11),7,9,15,17,22-hexaene-27,1'-3,4-dihydro-2H-[1]benzofuro[2,3-c]pyridine]-16-yl] acetate.

Molecular Properties

Compound Name[(1R,3R,3'S,4S,12S,13R,14R,27R)-3,10-dihydroxy-3'-(hydroxymethyl)-9-methoxy-8,17,30-trimethyl-26-oxospiro[19,21,25-trioxa-29-thia-2,30-diazaoctacyclo[12.9.6.14,12.02,13.03,5.06,11.015,23.018,22]triaconta-6(11),7,9,15,17,22-hexaene-27,1'-3,4-dihydro-2H-[1]benzofuro[2,3-c]pyridine]-16-yl] acetate
PubChem CID174025677
Molecular FormulaC41H41N3O11S
Molecular Weight783.86 g/mol
Exact Mass783.25
IUPAC Name[(1R,3R,3'S,4S,12S,13R,14R,27R)-3,10-dihydroxy-3'-(hydroxymethyl)-9-methoxy-8,17,30-trimethyl-26-oxospiro[19,21,25-trioxa-29-thia-2,30-diazaoctacyclo[12.9.6.14,12.02,13.03,5.06,11.015,23.018,22]triaconta-6(11),7,9,15,17,22-hexaene-27,1'-3,4-dihydro-2H-[1]benzofuro[2,3-c]pyridine]-16-yl] acetate
SMILESCOc1c(C)cc2c(c1O)[C@H]1C3[C@@H]4SC[C@]5(N[C@H](CO)Cc6c5oc5ccccc65)C(=O)OC[C@@H](c5c6c(c(C)c(OC(C)=O)c54)OCO6)N3[C@@]3(O)C2[C@@H]3N1C
InChIInChI=1S/C41H41N3O11S/c1-16-10-22-25(31(47)32(16)50-5)29-30-36-27-26(35-34(52-15-53-35)17(2)33(27)54-18(3)46)23(44(30)41(49)28(22)37(41)43(29)4)13-51-39(48)40(14-56-36)38-21(11-19(12-45)42-40)20-8-6-7-9-24(20)55-38/h6-10,19,23,28-30,36-37,42,45,47,49H,11-15H2,1-5H3/t19-,23-,28?,29-,30?,36+,37-,40+,41+/m0/s1
InChIKeyBJVVNRKFVNZNJR-HLVKYKTESA-N
XLogP3.73
TPSA172.63 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds3
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500783.86
LogP ≤ 53.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze [(1R,3R,3'S,4S,12S,13R,14R,27R)-3,10-dihydroxy-3'-(hydroxymethyl)-9-methoxy-8,17,30-trimethyl-26-oxospiro[19,21,25-trioxa-29-thia-2,30-diazaoctacyclo[12.9.6.14,12.02,13.03,5.06,11.015,23.018,22]triaconta-6(11),7,9,15,17,22-hexaene-27,1'-3,4-dihydro-2H-[1]benzofuro[2,3-c]pyridine]-16-yl] acetate with MolForge

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Related Compounds

[(1R,3S,3'S,4S,12S,13R,14R,27R)-3,10-dihydroxy-3'-(hydroxymethyl)-9-methoxy-8,17,30-trimethyl-26-oxospiro[19,21,25-trioxa-29-thia-2,30-diazaoctacyclo[12.9.6.14,12.02,13.03,5.06,11.015,23.018,22]triaconta-6(11),7,9,15,17,22-hexaene-27,1'-3,4-dihydro-2H-[1]benzofuro[2,3-c]pyridine]-16-yl] acetate
CID 174093797
[(1R,2R,3S,3'S,13R,25R)-3'-(aminomethyl)-5,11-dihydroxy-6-methoxy-7,20,30-trimethyl-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'-3,4-dihydro-2H-[1]benzofuro[2,3-c]pyridine]-21-yl] acetate
CID 174093823
[(1R,2R,3R,3'S,11S,12S,14R,26R)-22-acetyloxy-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]-3'-yl]methyl acetate;[(1R,2R,3R,3'R,11S,12S,14R,26R)-3'-(aminomethyl)-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'-3,4-dihydro-2H-[1]benzofuro[2,3-c]pyridine]-22-yl] acetate;[(1R,2R,3R,3'R,11S,12S,14R,26R)-3'-(aminomethyl)-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;[(1R,2R,3R,3'S,11S,12S,14R,26R)-5,12-dihydroxy-3'-(hydroxymethyl)-6-methoxy-6',7,21,30-tetramethyl-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 167668874
[(1R,2R,3R,3'R,11S,12R,14R,26R)-12-cyano-5-hydroxy-6-methoxy-7,21,30-trimethyl-27-oxo-3'-[(prop-2-enoxycarbonylamino)methyl]spiro[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'-3,4-dihydro-2H-[1]benzofuro[2,3-c]pyridine]-22-yl] acetate
CID 162006021
[(1R,2R,3S,3'R,13R,25R)-3'-(aminomethyl)-11-cyano-3-(dimethylamino)-5-hydroxy-6-methoxy-7,20-dimethyl-26-oxospiro[16,18,27-trioxa-23-thia-12-azahexacyclo[11.9.6.02,12.04,9.014,22.015,19]octacosa-4(9),5,7,14,19,21-hexaene-25,1'-3,4-dihydro-2H-[1]benzofuro[2,3-c]pyridine]-21-yl] acetate
CID 174034518
[(1R,1'R,3R,3'S,5'S,7'R,14'R,16'R)-3',12'-dihydroxy-3-(hydroxymethyl)-6,11'-dimethoxy-7',10',19'-trimethyl-28'-oxospiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,29'-21,23,27-trioxa-31-thia-2,6-diazanonacyclo[14.9.6.02,15.03,5.04,7.06,14.08,13.017,25.020,24]hentriaconta-8(13),9,11,17,19,24-hexaene]-18'-yl] acetate
CID 163612374
[(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
[(1R,2R,3R,11S,12S,14R,26R)-5,12-dihydroxy-6-methoxy-6',7,21,30-tetramethyl-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'-3,4-dihydro-2H-[1]benzofuro[2,3-c]pyridine]-22-yl] acetate;[(1R,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'-3,4-dihydro-2H-[1]benzofuro[2,3-c]pyridine]-22-yl] acetate
CID 157253137
[(1R,2R,3R,3'S,11S,12S,14R,26R)-5,12-dihydroxy-3'-(hydroxymethyl)-6-methoxy-6',7,21,30-tetramethyl-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 157102316
[(1R,2R,3R,13R,15R,27R)-13-cyano-5-hydroxy-6-methoxy-7,10,22-trimethyl-28-oxospiro[18,20,29-trioxa-25-thia-11,14-diazaoctacyclo[13.9.6.110,13.02,14.03,11.04,9.016,24.017,21]hentriaconta-4(9),5,7,16,21,23-hexaene-27,1'-3,4-dihydro-2H-[1]benzofuro[2,3-c]pyridine]-23-yl] acetate
CID 157187201
[(1R,2R,3S,3'R,13R,25R)-5,11-dihydroxy-6-methoxy-7,20,30-trimethyl-3'-(methylaminomethyl)-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 174034476
[(1R,2R,3S,11S,12S,14R,26R)-5,12-dihydroxy-6-methoxy-6',7,21,30-tetramethyl-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'-3,4-dihydro-2H-[1]benzofuro[2,3-c]pyridine]-22-yl] acetate
CID 174093361

Frequently Asked Questions

What is the IUPAC name of [(1R,3R,3'S,4S,12S,13R,14R,27R)-3,10-dihydroxy-3'-(hydroxymethyl)-9-methoxy-8,17,30-trimethyl-26-oxospiro[19,21,25-trioxa-29-thia-2,30-diazaoctacyclo[12.9.6.14,12.02,13.03,5.06,11.015,23.018,22]triaconta-6(11),7,9,15,17,22-hexaene-27,1'-3,4-dihydro-2H-[1]benzofuro[2,3-c]pyridine]-16-yl] acetate?
The IUPAC name of [(1R,3R,3'S,4S,12S,13R,14R,27R)-3,10-dihydroxy-3'-(hydroxymethyl)-9-methoxy-8,17,30-trimethyl-26-oxospiro[19,21,25-trioxa-29-thia-2,30-diazaoctacyclo[12.9.6.14,12.02,13.03,5.06,11.015,23.018,22]triaconta-6(11),7,9,15,17,22-hexaene-27,1'-3,4-dihydro-2H-[1]benzofuro[2,3-c]pyridine]-16-yl] acetate (CID 174025677) is [(1R,3R,3'S,4S,12S,13R,14R,27R)-3,10-dihydroxy-3'-(hydroxymethyl)-9-methoxy-8,17,30-trimethyl-26-oxospiro[19,21,25-trioxa-29-thia-2,30-diazaoctacyclo[12.9.6.14,12.02,13.03,5.06,11.015,23.018,22]triaconta-6(11),7,9,15,17,22-hexaene-27,1'-3,4-dihydro-2H-[1]benzofuro[2,3-c]pyridine]-16-yl] acetate.
What is the SMILES notation for [(1R,3R,3'S,4S,12S,13R,14R,27R)-3,10-dihydroxy-3'-(hydroxymethyl)-9-methoxy-8,17,30-trimethyl-26-oxospiro[19,21,25-trioxa-29-thia-2,30-diazaoctacyclo[12.9.6.14,12.02,13.03,5.06,11.015,23.018,22]triaconta-6(11),7,9,15,17,22-hexaene-27,1'-3,4-dihydro-2H-[1]benzofuro[2,3-c]pyridine]-16-yl] acetate?
The canonical SMILES for [(1R,3R,3'S,4S,12S,13R,14R,27R)-3,10-dihydroxy-3'-(hydroxymethyl)-9-methoxy-8,17,30-trimethyl-26-oxospiro[19,21,25-trioxa-29-thia-2,30-diazaoctacyclo[12.9.6.14,12.02,13.03,5.06,11.015,23.018,22]triaconta-6(11),7,9,15,17,22-hexaene-27,1'-3,4-dihydro-2H-[1]benzofuro[2,3-c]pyridine]-16-yl] acetate is COc1c(C)cc2c(c1O)[C@H]1C3[C@@H]4SC[C@]5(N[C@H](CO)Cc6c5oc5ccccc65)C(=O)OC[C@@H](c5c6c(c(C)c(OC(C)=O)c54)OCO6)N3[C@@]3(O)C2[C@@H]3N1C.
What is the InChIKey of [(1R,3R,3'S,4S,12S,13R,14R,27R)-3,10-dihydroxy-3'-(hydroxymethyl)-9-methoxy-8,17,30-trimethyl-26-oxospiro[19,21,25-trioxa-29-thia-2,30-diazaoctacyclo[12.9.6.14,12.02,13.03,5.06,11.015,23.018,22]triaconta-6(11),7,9,15,17,22-hexaene-27,1'-3,4-dihydro-2H-[1]benzofuro[2,3-c]pyridine]-16-yl] acetate?
The InChIKey is BJVVNRKFVNZNJR-HLVKYKTESA-N. The full InChI is InChI=1S/C41H41N3O11S/c1-16-10-22-25(31(47)32(16)50-5)29-30-36-27-26(35-34(52-15-53-35)17(2)33(27)54-18(3)46)23(44(30)41(49)28(22)37(41)43(29)4)13-51-39(48)40(14-56-36)38-21(11-19(12-45)42-40)20-8-6-7-9-24(20)55-38/h6-10,19,23,28-30,36-37,42,45,47,49H,11-15H2,1-5H3/t19-,23-,28?,29-,30?,36+,37-,40+,41+/m0/s1.
What are the key properties of [(1R,3R,3'S,4S,12S,13R,14R,27R)-3,10-dihydroxy-3'-(hydroxymethyl)-9-methoxy-8,17,30-trimethyl-26-oxospiro[19,21,25-trioxa-29-thia-2,30-diazaoctacyclo[12.9.6.14,12.02,13.03,5.06,11.015,23.018,22]triaconta-6(11),7,9,15,17,22-hexaene-27,1'-3,4-dihydro-2H-[1]benzofuro[2,3-c]pyridine]-16-yl] acetate?
[(1R,3R,3'S,4S,12S,13R,14R,27R)-3,10-dihydroxy-3'-(hydroxymethyl)-9-methoxy-8,17,30-trimethyl-26-oxospiro[19,21,25-trioxa-29-thia-2,30-diazaoctacyclo[12.9.6.14,12.02,13.03,5.06,11.015,23.018,22]triaconta-6(11),7,9,15,17,22-hexaene-27,1'-3,4-dihydro-2H-[1]benzofuro[2,3-c]pyridine]-16-yl] acetate has a molecular weight of 783.86 g/mol, XLogP of 3.73, 3 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3R,3'S,4S,12S,13R,14R,27R)-3,10-dihydroxy-3'-(hydroxymethyl)-9-methoxy-8,17,30-trimethyl-26-oxospiro[19,21,25-trioxa-29-thia-2,30-diazaoctacyclo[12.9.6.14,12.02,13.03,5.06,11.015,23.018,22]triaconta-6(11),7,9,15,17,22-hexaene-27,1'-3,4-dihydro-2H-[1]benzofuro[2,3-c]pyridine]-16-yl] acetate is sourced from PubChem (CID 174025677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).