[(1R,2R,3S,11S,12S,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'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-22-yl] acetate

C40H42N4O9S — CID 174025705

IUPAC[(1R,2R,3S,11S,12S,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'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-22-yl] acetate
SMILESCOc1c(C)cc2c(c1O)[C@H]1[C@@H]3[C@@H]4SC[C@]5(NCCc6c5[nH]c5ccccc65)C(=O)OCC(c5c6c(c(C)c(OC(C)=O)c54)OCO6)N3[C@@H](O)[C@H](C2)N1C
InChIInChI=1S/C40H42N4O9S/c1-17-12-20-13-24-38(47)44-25-14-50-39(48)40(37-22(10-11-41-40)21-8-6-7-9-23(21)42-37)15-54-36(30(44)29(43(24)4)26(20)31(46)32(17)49-5)28-27(25)35-34(51-16-52-35)18(2)33(28)53-19(3)45/h6-9,12,24-25,29-30,36,38,41-42,46-47H,10-11,13-16H2,1-5H3/t24-,25?,29-,30+,36+,38-,40+/m0/s1
InChIKeyUFODTPKSZSKMKO-CNVLFKMDSA-N
MW754.86 g/mol
LogP4.18
Rot. Bonds2

About [(1R,2R,3S,11S,12S,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'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-22-yl] acetate

[(1R,2R,3S,11S,12S,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'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-22-yl] acetate (PubChem CID 174025705) has the molecular formula C40H42N4O9S and a molecular weight of 754.86 g/mol. Its IUPAC name is [(1R,2R,3S,11S,12S,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'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-22-yl] acetate.

Molecular Properties

Compound Name[(1R,2R,3S,11S,12S,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'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-22-yl] acetate
PubChem CID174025705
Molecular FormulaC40H42N4O9S
Molecular Weight754.86 g/mol
Exact Mass754.27
IUPAC Name[(1R,2R,3S,11S,12S,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'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-22-yl] acetate
SMILESCOc1c(C)cc2c(c1O)[C@H]1[C@@H]3[C@@H]4SC[C@]5(NCCc6c5[nH]c5ccccc65)C(=O)OCC(c5c6c(c(C)c(OC(C)=O)c54)OCO6)N3[C@@H](O)[C@H](C2)N1C
InChIInChI=1S/C40H42N4O9S/c1-17-12-20-13-24-38(47)44-25-14-50-39(48)40(37-22(10-11-41-40)21-8-6-7-9-23(21)42-37)15-54-36(30(44)29(43(24)4)26(20)31(46)32(17)49-5)28-27(25)35-34(51-16-52-35)18(2)33(28)53-19(3)45/h6-9,12,24-25,29-30,36,38,41-42,46-47H,10-11,13-16H2,1-5H3/t24-,25?,29-,30+,36+,38-,40+/m0/s1
InChIKeyUFODTPKSZSKMKO-CNVLFKMDSA-N
XLogP4.18
TPSA155.05 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds2
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500754.86
LogP ≤ 54.18
H-Bond Donors ≤ 54
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,2R,3S,11S,12S,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'-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,2R,3S,11S,12S,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'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-22-yl] acetate?
The IUPAC name of [(1R,2R,3S,11S,12S,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'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-22-yl] acetate (CID 174025705) is [(1R,2R,3S,11S,12S,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'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-22-yl] acetate.
What is the SMILES notation for [(1R,2R,3S,11S,12S,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'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-22-yl] acetate?
The canonical SMILES for [(1R,2R,3S,11S,12S,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'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-22-yl] acetate is COc1c(C)cc2c(c1O)[C@H]1[C@@H]3[C@@H]4SC[C@]5(NCCc6c5[nH]c5ccccc65)C(=O)OCC(c5c6c(c(C)c(OC(C)=O)c54)OCO6)N3[C@@H](O)[C@H](C2)N1C.
What is the InChIKey of [(1R,2R,3S,11S,12S,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'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-22-yl] acetate?
The InChIKey is UFODTPKSZSKMKO-CNVLFKMDSA-N. The full InChI is InChI=1S/C40H42N4O9S/c1-17-12-20-13-24-38(47)44-25-14-50-39(48)40(37-22(10-11-41-40)21-8-6-7-9-23(21)42-37)15-54-36(30(44)29(43(24)4)26(20)31(46)32(17)49-5)28-27(25)35-34(51-16-52-35)18(2)33(28)53-19(3)45/h6-9,12,24-25,29-30,36,38,41-42,46-47H,10-11,13-16H2,1-5H3/t24-,25?,29-,30+,36+,38-,40+/m0/s1.
What are the key properties of [(1R,2R,3S,11S,12S,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'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-22-yl] acetate?
[(1R,2R,3S,11S,12S,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'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-22-yl] acetate has a molecular weight of 754.86 g/mol, XLogP of 4.18, 2 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,3S,11S,12S,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'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-22-yl] acetate is sourced from PubChem (CID 174025705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).