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

C40H42N4O9S — CID 23351671

IUPAC[(1S,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'-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)OC[C@@H](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-WIVXJPIFSA-N
MW754.86 g/mol
LogP4.18
Rot. Bonds2

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

[(1S,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'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-22-yl] acetate (PubChem CID 23351671) has the molecular formula C40H42N4O9S and a molecular weight of 754.86 g/mol. Its IUPAC name is [(1S,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'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-22-yl] acetate.

Molecular Properties

Compound Name[(1S,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'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-22-yl] acetate
PubChem CID23351671
Molecular FormulaC40H42N4O9S
Molecular Weight754.86 g/mol
Exact Mass754.27
IUPAC Name[(1S,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'-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)OC[C@@H](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-WIVXJPIFSA-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 [(1S,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'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-22-yl] acetate with MolForge

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Related Compounds

[(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
(5,12-dihydroxy-6,6'-dimethoxy-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 76511459
[(1R,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'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-22-yl] 2,2,3,3,4,4,4-heptafluorobutanoate
CID 89047463
[(1R,3S,11R,12S,14R,26R)-5,12-dihydroxy-6-methoxy-7,8',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 173479877
[(1S,12S,14R)-12-hydroxy-6-methoxy-7,21,30-trimethyl-5,8,27-trioxospiro[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),6,15,20,22-pentaene-26,1'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-22-yl] acetate
CID 10153684
[(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,3R,11R,12S,14R,26R)-5,6',12-trihydroxy-6,7'-dimethoxy-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-isoquinoline]-22-yl] acetate
CID 89022872
[(1R,12S,26S)-5,6',12-trihydroxy-6,7'-dimethoxy-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-isoquinoline]-22-yl] acetate
CID 21239467
[(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
[(1R,3R,11S,12S,14S,26R)-5,12-dihydroxy-6,6'-dimethoxy-7,21,31-trimethyl-27-oxospiro[17,19,29-trioxa-24-thia-13,31-diazaheptacyclo[12.9.7.13,11.02,13.04,9.015,23.016,20]hentriaconta-4(9),5,7,15,20,22-hexaene-26,1'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-22-yl] acetate
CID 58658977
[(1R,3R,11S,12S,14R,26R)-5,12-dihydroxy-6,6'-dimethoxy-7,21,31-trimethyl-27-oxospiro[17,19,29-trioxa-24-thia-13,31-diazaheptacyclo[12.9.7.13,11.02,13.04,9.015,23.016,20]hentriaconta-4(9),5,7,15,20,22-hexaene-26,1'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-22-yl] acetate
CID 89042237
[(1R,3R,11S,12R,14R,26R)-12-cyano-5-hydroxy-6-methoxy-7,21,31-trimethyl-27-oxospiro[17,19,29-trioxa-24-thia-13,31-diazaheptacyclo[12.9.7.13,11.02,13.04,9.015,23.016,20]hentriaconta-4(9),5,7,15,20,22-hexaene-26,1'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-22-yl] acetate;(1R,3R,11S,12R,14R,26R)-5,22-dihydroxy-6-methoxy-7,21,31-trimethyl-27-oxospiro[17,19,29-trioxa-24-thia-13,31-diazaheptacyclo[12.9.7.13,11.02,13.04,9.015,23.016,20]hentriaconta-4(9),5,7,15(23),16(20),21-hexaene-26,1'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-12-carbonitrile
CID 159617031

Frequently Asked Questions

What is the IUPAC name of [(1S,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'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-22-yl] acetate?
The IUPAC name of [(1S,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'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-22-yl] acetate (CID 23351671) is [(1S,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'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-22-yl] acetate.
What is the SMILES notation for [(1S,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'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-22-yl] acetate?
The canonical SMILES for [(1S,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'-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)OC[C@@H](c5c6c(c(C)c(OC(C)=O)c54)OCO6)N3[C@@H](O)[C@H](C2)N1C.
What is the InChIKey of [(1S,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'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-22-yl] acetate?
The InChIKey is UFODTPKSZSKMKO-WIVXJPIFSA-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 [(1S,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'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-22-yl] acetate?
[(1S,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'-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 [(1S,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'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-22-yl] acetate is sourced from PubChem (CID 23351671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).