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

C40H42N4O9S — CID 173471049

IUPAC[(1R,3S,11R,12S,14R,26R)-5,12-dihydroxy-6-methoxy-6',7,21-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
SMILESCOc1c(C)cc2c(c1O)[C@@H]1N[C@H](C2)[C@H](O)N2C1[C@@H]1SC[C@]3(NCCc4c3[nH]c3ccc(C)cc43)C(=O)OC[C@H]2c2c3c(c(C)c(OC(C)=O)c21)OCO3
InChIInChI=1S/C40H42N4O9S/c1-16-6-7-23-22(10-16)21-8-9-41-40(37(21)43-23)14-54-36-28-27(35-34(51-15-52-35)18(3)33(28)53-19(4)45)25(13-50-39(40)48)44-30(36)29-26-20(12-24(42-29)38(44)47)11-17(2)32(49-5)31(26)46/h6-7,10-11,24-25,29-30,36,38,41-43,46-47H,8-9,12-15H2,1-5H3/t24-,25+,29+,30?,36-,38+,40-/m1/s1
InChIKeyMCTFYSDSLQTDCC-VLYLNKBBSA-N
MW754.86 g/mol
LogP4.15
Rot. Bonds2

About [(1R,3S,11R,12S,14R,26R)-5,12-dihydroxy-6-methoxy-6',7,21-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,3S,11R,12S,14R,26R)-5,12-dihydroxy-6-methoxy-6',7,21-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 (PubChem CID 173471049) has the molecular formula C40H42N4O9S and a molecular weight of 754.86 g/mol. Its IUPAC name is [(1R,3S,11R,12S,14R,26R)-5,12-dihydroxy-6-methoxy-6',7,21-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.

Molecular Properties

Compound Name[(1R,3S,11R,12S,14R,26R)-5,12-dihydroxy-6-methoxy-6',7,21-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
PubChem CID173471049
Molecular FormulaC40H42N4O9S
Molecular Weight754.86 g/mol
Exact Mass754.27
IUPAC Name[(1R,3S,11R,12S,14R,26R)-5,12-dihydroxy-6-methoxy-6',7,21-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
SMILESCOc1c(C)cc2c(c1O)[C@@H]1N[C@H](C2)[C@H](O)N2C1[C@@H]1SC[C@]3(NCCc4c3[nH]c3ccc(C)cc43)C(=O)OC[C@H]2c2c3c(c(C)c(OC(C)=O)c21)OCO3
InChIInChI=1S/C40H42N4O9S/c1-16-6-7-23-22(10-16)21-8-9-41-40(37(21)43-23)14-54-36-28-27(35-34(51-15-52-35)18(3)33(28)53-19(4)45)25(13-50-39(40)48)44-30(36)29-26-20(12-24(42-29)38(44)47)11-17(2)32(49-5)31(26)46/h6-7,10-11,24-25,29-30,36,38,41-43,46-47H,8-9,12-15H2,1-5H3/t24-,25+,29+,30?,36-,38+,40-/m1/s1
InChIKeyMCTFYSDSLQTDCC-VLYLNKBBSA-N
XLogP4.15
TPSA163.84 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds2
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500754.86
LogP ≤ 54.15
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,3S,11R,12S,14R,26R)-5,12-dihydroxy-6-methoxy-6',7,21-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,3S,11R,12S,14R,26R)-5,12-dihydroxy-6-methoxy-6',7,21-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?
The IUPAC name of [(1R,3S,11R,12S,14R,26R)-5,12-dihydroxy-6-methoxy-6',7,21-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 (CID 173471049) is [(1R,3S,11R,12S,14R,26R)-5,12-dihydroxy-6-methoxy-6',7,21-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.
What is the SMILES notation for [(1R,3S,11R,12S,14R,26R)-5,12-dihydroxy-6-methoxy-6',7,21-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?
The canonical SMILES for [(1R,3S,11R,12S,14R,26R)-5,12-dihydroxy-6-methoxy-6',7,21-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 is COc1c(C)cc2c(c1O)[C@@H]1N[C@H](C2)[C@H](O)N2C1[C@@H]1SC[C@]3(NCCc4c3[nH]c3ccc(C)cc43)C(=O)OC[C@H]2c2c3c(c(C)c(OC(C)=O)c21)OCO3.
What is the InChIKey of [(1R,3S,11R,12S,14R,26R)-5,12-dihydroxy-6-methoxy-6',7,21-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?
The InChIKey is MCTFYSDSLQTDCC-VLYLNKBBSA-N. The full InChI is InChI=1S/C40H42N4O9S/c1-16-6-7-23-22(10-16)21-8-9-41-40(37(21)43-23)14-54-36-28-27(35-34(51-15-52-35)18(3)33(28)53-19(4)45)25(13-50-39(40)48)44-30(36)29-26-20(12-24(42-29)38(44)47)11-17(2)32(49-5)31(26)46/h6-7,10-11,24-25,29-30,36,38,41-43,46-47H,8-9,12-15H2,1-5H3/t24-,25+,29+,30?,36-,38+,40-/m1/s1.
What are the key properties of [(1R,3S,11R,12S,14R,26R)-5,12-dihydroxy-6-methoxy-6',7,21-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,3S,11R,12S,14R,26R)-5,12-dihydroxy-6-methoxy-6',7,21-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 has a molecular weight of 754.86 g/mol, XLogP of 4.15, 2 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S,11R,12S,14R,26R)-5,12-dihydroxy-6-methoxy-6',7,21-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 is sourced from PubChem (CID 173471049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).