3-[4-[(18-acetyl-5,20,29-trimethoxy-17-methyl-13,21-dioxo-7,27-dithia-10,24-diazaoctacyclo[17.12.0.02,15.03,12.04,30.06,11.022,31.023,28]hentriaconta-1(31),2,4(30),5,11,14,16,19,22,28-decaen-14-yl)amino]cyclohexyl]propanoic acid

C42H43N3O8S2 — CID 166811374

IUPAC3-[4-[(18-acetyl-5,20,29-trimethoxy-17-methyl-13,21-dioxo-7,27-dithia-10,24-diazaoctacyclo[17.12.0.02,15.03,12.04,30.06,11.022,31.023,28]hentriaconta-1(31),2,4(30),5,11,14,16,19,22,28-decaen-14-yl)amino]cyclohexyl]propanoic acid
SMILESCOc1c2c3c4c(c(NC5CCC(CCC(=O)O)CC5)c(=O)c5c6c(c(OC)c(c7c(OC)c8c(c(c1=O)c73)NCCS8)c54)SCCN6)C=C(C)C2C(C)=O
InChIInChI=1S/C42H43N3O8S2/c1-17-16-21-24-25-27-30(40(53-5)42-35(44-13-15-55-42)32(27)37(50)38(51-3)28(25)23(17)18(2)46)29-26(24)31(34-41(39(29)52-4)54-14-12-43-34)36(49)33(21)45-20-9-6-19(7-10-20)8-11-22(47)48/h16,19-20,23,43-45H,6-15H2,1-5H3,(H,47,48)
InChIKeyBBUVMBSNOWSIQT-UHFFFAOYSA-N
MW781.95 g/mol
LogP7.88
Rot. Bonds9

About 3-[4-[(18-acetyl-5,20,29-trimethoxy-17-methyl-13,21-dioxo-7,27-dithia-10,24-diazaoctacyclo[17.12.0.02,15.03,12.04,30.06,11.022,31.023,28]hentriaconta-1(31),2,4(30),5,11,14,16,19,22,28-decaen-14-yl)amino]cyclohexyl]propanoic acid

3-[4-[(18-acetyl-5,20,29-trimethoxy-17-methyl-13,21-dioxo-7,27-dithia-10,24-diazaoctacyclo[17.12.0.02,15.03,12.04,30.06,11.022,31.023,28]hentriaconta-1(31),2,4(30),5,11,14,16,19,22,28-decaen-14-yl)amino]cyclohexyl]propanoic acid (PubChem CID 166811374) has the molecular formula C42H43N3O8S2 and a molecular weight of 781.95 g/mol. Its IUPAC name is 3-[4-[(18-acetyl-5,20,29-trimethoxy-17-methyl-13,21-dioxo-7,27-dithia-10,24-diazaoctacyclo[17.12.0.02,15.03,12.04,30.06,11.022,31.023,28]hentriaconta-1(31),2,4(30),5,11,14,16,19,22,28-decaen-14-yl)amino]cyclohexyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[(18-acetyl-5,20,29-trimethoxy-17-methyl-13,21-dioxo-7,27-dithia-10,24-diazaoctacyclo[17.12.0.02,15.03,12.04,30.06,11.022,31.023,28]hentriaconta-1(31),2,4(30),5,11,14,16,19,22,28-decaen-14-yl)amino]cyclohexyl]propanoic acid
PubChem CID166811374
Molecular FormulaC42H43N3O8S2
Molecular Weight781.95 g/mol
Exact Mass781.25
IUPAC Name3-[4-[(18-acetyl-5,20,29-trimethoxy-17-methyl-13,21-dioxo-7,27-dithia-10,24-diazaoctacyclo[17.12.0.02,15.03,12.04,30.06,11.022,31.023,28]hentriaconta-1(31),2,4(30),5,11,14,16,19,22,28-decaen-14-yl)amino]cyclohexyl]propanoic acid
SMILESCOc1c2c3c4c(c(NC5CCC(CCC(=O)O)CC5)c(=O)c5c6c(c(OC)c(c7c(OC)c8c(c(c1=O)c73)NCCS8)c54)SCCN6)C=C(C)C2C(C)=O
InChIInChI=1S/C42H43N3O8S2/c1-17-16-21-24-25-27-30(40(53-5)42-35(44-13-15-55-42)32(27)37(50)38(51-3)28(25)23(17)18(2)46)29-26(24)31(34-41(39(29)52-4)54-14-12-43-34)36(49)33(21)45-20-9-6-19(7-10-20)8-11-22(47)48/h16,19-20,23,43-45H,6-15H2,1-5H3,(H,47,48)
InChIKeyBBUVMBSNOWSIQT-UHFFFAOYSA-N
XLogP7.88
TPSA152.29 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500781.95
LogP ≤ 57.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 3-[4-[(18-acetyl-5,20,29-trimethoxy-17-methyl-13,21-dioxo-7,27-dithia-10,24-diazaoctacyclo[17.12.0.02,15.03,12.04,30.06,11.022,31.023,28]hentriaconta-1(31),2,4(30),5,11,14,16,19,22,28-decaen-14-yl)amino]cyclohexyl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(18-acetyl-5,20,29-trimethoxy-17-methyl-13,21-dioxo-7,27-dithia-10,24-diazaoctacyclo[17.12.0.02,15.03,12.04,30.06,11.022,31.023,28]hentriaconta-1(31),2,4(30),5,11,14,16,19,22,28-decaen-14-yl)amino]cyclohexyl]propanoic acid?
The IUPAC name of 3-[4-[(18-acetyl-5,20,29-trimethoxy-17-methyl-13,21-dioxo-7,27-dithia-10,24-diazaoctacyclo[17.12.0.02,15.03,12.04,30.06,11.022,31.023,28]hentriaconta-1(31),2,4(30),5,11,14,16,19,22,28-decaen-14-yl)amino]cyclohexyl]propanoic acid (CID 166811374) is 3-[4-[(18-acetyl-5,20,29-trimethoxy-17-methyl-13,21-dioxo-7,27-dithia-10,24-diazaoctacyclo[17.12.0.02,15.03,12.04,30.06,11.022,31.023,28]hentriaconta-1(31),2,4(30),5,11,14,16,19,22,28-decaen-14-yl)amino]cyclohexyl]propanoic acid.
What is the SMILES notation for 3-[4-[(18-acetyl-5,20,29-trimethoxy-17-methyl-13,21-dioxo-7,27-dithia-10,24-diazaoctacyclo[17.12.0.02,15.03,12.04,30.06,11.022,31.023,28]hentriaconta-1(31),2,4(30),5,11,14,16,19,22,28-decaen-14-yl)amino]cyclohexyl]propanoic acid?
The canonical SMILES for 3-[4-[(18-acetyl-5,20,29-trimethoxy-17-methyl-13,21-dioxo-7,27-dithia-10,24-diazaoctacyclo[17.12.0.02,15.03,12.04,30.06,11.022,31.023,28]hentriaconta-1(31),2,4(30),5,11,14,16,19,22,28-decaen-14-yl)amino]cyclohexyl]propanoic acid is COc1c2c3c4c(c(NC5CCC(CCC(=O)O)CC5)c(=O)c5c6c(c(OC)c(c7c(OC)c8c(c(c1=O)c73)NCCS8)c54)SCCN6)C=C(C)C2C(C)=O.
What is the InChIKey of 3-[4-[(18-acetyl-5,20,29-trimethoxy-17-methyl-13,21-dioxo-7,27-dithia-10,24-diazaoctacyclo[17.12.0.02,15.03,12.04,30.06,11.022,31.023,28]hentriaconta-1(31),2,4(30),5,11,14,16,19,22,28-decaen-14-yl)amino]cyclohexyl]propanoic acid?
The InChIKey is BBUVMBSNOWSIQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H43N3O8S2/c1-17-16-21-24-25-27-30(40(53-5)42-35(44-13-15-55-42)32(27)37(50)38(51-3)28(25)23(17)18(2)46)29-26(24)31(34-41(39(29)52-4)54-14-12-43-34)36(49)33(21)45-20-9-6-19(7-10-20)8-11-22(47)48/h16,19-20,23,43-45H,6-15H2,1-5H3,(H,47,48).
What are the key properties of 3-[4-[(18-acetyl-5,20,29-trimethoxy-17-methyl-13,21-dioxo-7,27-dithia-10,24-diazaoctacyclo[17.12.0.02,15.03,12.04,30.06,11.022,31.023,28]hentriaconta-1(31),2,4(30),5,11,14,16,19,22,28-decaen-14-yl)amino]cyclohexyl]propanoic acid?
3-[4-[(18-acetyl-5,20,29-trimethoxy-17-methyl-13,21-dioxo-7,27-dithia-10,24-diazaoctacyclo[17.12.0.02,15.03,12.04,30.06,11.022,31.023,28]hentriaconta-1(31),2,4(30),5,11,14,16,19,22,28-decaen-14-yl)amino]cyclohexyl]propanoic acid has a molecular weight of 781.95 g/mol, XLogP of 7.88, 9 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(18-acetyl-5,20,29-trimethoxy-17-methyl-13,21-dioxo-7,27-dithia-10,24-diazaoctacyclo[17.12.0.02,15.03,12.04,30.06,11.022,31.023,28]hentriaconta-1(31),2,4(30),5,11,14,16,19,22,28-decaen-14-yl)amino]cyclohexyl]propanoic acid is sourced from PubChem (CID 166811374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).