[(1R,2S,3R,11S,12R,14R,26R)-5,12-dihydroxy-6-methoxy-7,21-dimethyl-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

C39H40N4O9S — CID 101268587

IUPAC[(1R,2S,3R,11S,12R,14R,26R)-5,12-dihydroxy-6-methoxy-7,21-dimethyl-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
SMILESCOc1c(C)cc2c(c1O)[C@H]1N[C@@H](C2)[C@@H](O)N2[C@@H]1[C@@H]1SC[C@]3(NCCc4c3[nH]c3ccccc43)C(=O)OC[C@H]2c2c3c(c(C)c(OC(C)=O)c21)OCO3
InChIInChI=1S/C39H40N4O9S/c1-16-11-19-12-23-37(46)43-24-13-49-38(47)39(36-21(9-10-40-39)20-7-5-6-8-22(20)42-36)14-53-35(29(43)28(41-23)25(19)30(45)31(16)48-4)27-26(24)34-33(50-15-51-34)17(2)32(27)52-18(3)44/h5-8,11,23-24,28-29,35,37,40-42,45-46H,9-10,12-15H2,1-4H3/t23-,24-,28+,29-,35+,37+,39+/m0/s1
InChIKeyBHHQTFMAYOYXOX-IWXLMPDPSA-N
MW740.83 g/mol
LogP3.84
Rot. Bonds2

About [(1R,2S,3R,11S,12R,14R,26R)-5,12-dihydroxy-6-methoxy-7,21-dimethyl-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,2S,3R,11S,12R,14R,26R)-5,12-dihydroxy-6-methoxy-7,21-dimethyl-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 (PubChem CID 101268587) has the molecular formula C39H40N4O9S and a molecular weight of 740.83 g/mol. Its IUPAC name is [(1R,2S,3R,11S,12R,14R,26R)-5,12-dihydroxy-6-methoxy-7,21-dimethyl-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.

Molecular Properties

Compound Name[(1R,2S,3R,11S,12R,14R,26R)-5,12-dihydroxy-6-methoxy-7,21-dimethyl-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
PubChem CID101268587
Molecular FormulaC39H40N4O9S
Molecular Weight740.83 g/mol
Exact Mass740.25
IUPAC Name[(1R,2S,3R,11S,12R,14R,26R)-5,12-dihydroxy-6-methoxy-7,21-dimethyl-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
SMILESCOc1c(C)cc2c(c1O)[C@H]1N[C@@H](C2)[C@@H](O)N2[C@@H]1[C@@H]1SC[C@]3(NCCc4c3[nH]c3ccccc43)C(=O)OC[C@H]2c2c3c(c(C)c(OC(C)=O)c21)OCO3
InChIInChI=1S/C39H40N4O9S/c1-16-11-19-12-23-37(46)43-24-13-49-38(47)39(36-21(9-10-40-39)20-7-5-6-8-22(20)42-36)14-53-35(29(43)28(41-23)25(19)30(45)31(16)48-4)27-26(24)34-33(50-15-51-34)17(2)32(27)52-18(3)44/h5-8,11,23-24,28-29,35,37,40-42,45-46H,9-10,12-15H2,1-4H3/t23-,24-,28+,29-,35+,37+,39+/m0/s1
InChIKeyBHHQTFMAYOYXOX-IWXLMPDPSA-N
XLogP3.84
TPSA163.84 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds2
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500740.83
LogP ≤ 53.84
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze [(1R,2S,3R,11S,12R,14R,26R)-5,12-dihydroxy-6-methoxy-7,21-dimethyl-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S,3R,11S,12R,14R,26R)-5,12-dihydroxy-6-methoxy-7,21-dimethyl-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?
The IUPAC name of [(1R,2S,3R,11S,12R,14R,26R)-5,12-dihydroxy-6-methoxy-7,21-dimethyl-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 101268587) is [(1R,2S,3R,11S,12R,14R,26R)-5,12-dihydroxy-6-methoxy-7,21-dimethyl-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.
What is the SMILES notation for [(1R,2S,3R,11S,12R,14R,26R)-5,12-dihydroxy-6-methoxy-7,21-dimethyl-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?
The canonical SMILES for [(1R,2S,3R,11S,12R,14R,26R)-5,12-dihydroxy-6-methoxy-7,21-dimethyl-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 is COc1c(C)cc2c(c1O)[C@H]1N[C@@H](C2)[C@@H](O)N2[C@@H]1[C@@H]1SC[C@]3(NCCc4c3[nH]c3ccccc43)C(=O)OC[C@H]2c2c3c(c(C)c(OC(C)=O)c21)OCO3.
What is the InChIKey of [(1R,2S,3R,11S,12R,14R,26R)-5,12-dihydroxy-6-methoxy-7,21-dimethyl-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?
The InChIKey is BHHQTFMAYOYXOX-IWXLMPDPSA-N. The full InChI is InChI=1S/C39H40N4O9S/c1-16-11-19-12-23-37(46)43-24-13-49-38(47)39(36-21(9-10-40-39)20-7-5-6-8-22(20)42-36)14-53-35(29(43)28(41-23)25(19)30(45)31(16)48-4)27-26(24)34-33(50-15-51-34)17(2)32(27)52-18(3)44/h5-8,11,23-24,28-29,35,37,40-42,45-46H,9-10,12-15H2,1-4H3/t23-,24-,28+,29-,35+,37+,39+/m0/s1.
What are the key properties of [(1R,2S,3R,11S,12R,14R,26R)-5,12-dihydroxy-6-methoxy-7,21-dimethyl-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,2S,3R,11S,12R,14R,26R)-5,12-dihydroxy-6-methoxy-7,21-dimethyl-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 has a molecular weight of 740.83 g/mol, XLogP of 3.84, 2 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,3R,11S,12R,14R,26R)-5,12-dihydroxy-6-methoxy-7,21-dimethyl-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 is sourced from PubChem (CID 101268587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).