[(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

C40H40N4O10S — CID 10153684

About [(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

[(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 (PubChem CID 10153684) has the molecular formula C40H40N4O10S and a molecular weight of 768.84 g/mol. Its IUPAC name is [(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.

Molecular Properties

• Compound Name: [(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
• PubChem CID: 10153684
• Molecular Formula: C40H40N4O10S
• Molecular Weight: 768.84 g/mol
• Exact Mass: 768.25
• IUPAC Name: [(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
• SMILES: COC1=C(C)C(=O)C2=C(C1=O)C1C3[C@H]4SCC5(NCCc6c5[nH]c5ccccc65)C(=O)OC[C@@H](c5c6c(c(C)c(OC(C)=O)c54)OCO6)N3[C@@H](O)C(C2)N1C
• InChI: InChI=1S/C40H40N4O10S/c1-16-30(46)21-12-23-38(48)44-24-13-51-39(49)40(37-20(10-11-41-40)19-8-6-7-9-22(19)42-37)14-55-36(29(44)28(43(23)4)25(21)31(47)33(16)50-5)27-26(24)35-34(52-15-53-35)17(2)32(27)54-18(3)45/h6-9,23-24,28-29,36,38,41-42,48H,10-15H2,1-5H3/t23?,24-,28?,29?,36-,38-,40?/m0/s1
• InChIKey: IQZXHCYSXLEHPI-MLFSNJAZSA-N
• XLogP: 3.00
• TPSA: 168.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 2
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	768.84
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(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?

The IUPAC name of [(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) is [(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.

What is the SMILES notation for [(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?

The canonical SMILES for [(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 is COC1=C(C)C(=O)C2=C(C1=O)C1C3[C@H]4SCC5(NCCc6c5[nH]c5ccccc65)C(=O)OC[C@@H](c5c6c(c(C)c(OC(C)=O)c54)OCO6)N3[C@@H](O)C(C2)N1C.

What is the InChIKey of [(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?

The InChIKey is IQZXHCYSXLEHPI-MLFSNJAZSA-N. The full InChI is InChI=1S/C40H40N4O10S/c1-16-30(46)21-12-23-38(48)44-24-13-51-39(49)40(37-20(10-11-41-40)19-8-6-7-9-22(19)42-37)14-55-36(29(44)28(43(23)4)25(21)31(47)33(16)50-5)27-26(24)35-34(52-15-53-35)17(2)32(27)54-18(3)45/h6-9,23-24,28-29,36,38,41-42,48H,10-15H2,1-5H3/t23?,24-,28?,29?,36-,38-,40?/m0/s1.

What are the key properties of [(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?

[(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 has a molecular weight of 768.84 g/mol, XLogP of 3.00, 2 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(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 is sourced from PubChem (CID 10153684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).