[(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

C41H44N4O9S — CID 173479877

About [(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

[(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 (PubChem CID 173479877) has the molecular formula C41H44N4O9S and a molecular weight of 768.89 g/mol. Its IUPAC name is [(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.

Molecular Properties

• Compound Name: [(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
• PubChem CID: 173479877
• Molecular Formula: C41H44N4O9S
• Molecular Weight: 768.89 g/mol
• Exact Mass: 768.28
• IUPAC Name: [(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
• SMILES: COc1c(C)cc2c(c1O)[C@H]1C3[C@@H]4SC[C@]5(NCCc6c5[nH]c5c(C)cccc65)C(=O)OC[C@@H](c5c6c(c(C)c(OC(C)=O)c54)OCO6)N3[C@@H](O)[C@@H](C2)N1C
• InChI: InChI=1S/C41H44N4O9S/c1-17-8-7-9-22-23-10-11-42-41(38(23)43-29(17)22)15-55-37-28-27(36-35(52-16-53-36)19(3)34(28)54-20(4)46)25(14-51-40(41)49)45-31(37)30-26-21(13-24(39(45)48)44(30)5)12-18(2)33(50-6)32(26)47/h7-9,12,24-25,30-31,37,39,42-43,47-48H,10-11,13-16H2,1-6H3/t24-,25+,30+,31?,37-,39+,41-/m1/s1
• InChIKey: XSXQWKOXTBAFFC-KBTJLZILSA-N
• XLogP: 4.49
• TPSA: 155.05 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 2
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	768.89
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(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?

The IUPAC name of [(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) is [(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.

What is the SMILES notation for [(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?

The canonical SMILES for [(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 is COc1c(C)cc2c(c1O)[C@H]1C3[C@@H]4SC[C@]5(NCCc6c5[nH]c5c(C)cccc65)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 [(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?

The InChIKey is XSXQWKOXTBAFFC-KBTJLZILSA-N. The full InChI is InChI=1S/C41H44N4O9S/c1-17-8-7-9-22-23-10-11-42-41(38(23)43-29(17)22)15-55-37-28-27(36-35(52-16-53-36)19(3)34(28)54-20(4)46)25(14-51-40(41)49)45-31(37)30-26-21(13-24(39(45)48)44(30)5)12-18(2)33(50-6)32(26)47/h7-9,12,24-25,30-31,37,39,42-43,47-48H,10-11,13-16H2,1-6H3/t24-,25+,30+,31?,37-,39+,41-/m1/s1.

What are the key properties of [(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?

[(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 has a molecular weight of 768.89 g/mol, XLogP of 4.49, 2 rotatable bonds, 4 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-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 is sourced from PubChem (CID 173479877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).