(2R)-2-acetamido-3-[2-[[(1S,3S,5R,8S,10S,11R,13R,14E,16R,17R)-8-[(2S,3R,4E,6E,8E)-3-methoxy-4,8-dimethyl-9-(2-methyl-1,3-oxazol-4-yl)nona-4,6,8-trien-2-yl]-11,16-dimethyl-6,19-dioxo-4,7,12,18-tetraoxatetracyclo[15.3.1.03,5.011,13]henicos-14-en-10-yl]oxycarbonyloxy]ethyldisulfanyl]propanoic acid

C43H58N2O14S2 — CID 89075344

IUPAC(2R)-2-acetamido-3-[2-[[(1S,3S,5R,8S,10S,11R,13R,14E,16R,17R)-8-[(2S,3R,4E,6E,8E)-3-methoxy-4,8-dimethyl-9-(2-methyl-1,3-oxazol-4-yl)nona-4,6,8-trien-2-yl]-11,16-dimethyl-6,19-dioxo-4,7,12,18-tetraoxatetracyclo[15.3.1.03,5.011,13]henicos-14-en-10-yl]oxycarbonyloxy]ethyldisulfanyl]propanoic acid
SMILESCO[C@@H](/C(C)=C/C=C/C(C)=C/c1coc(C)n1)[C@@H](C)[C@@H]1C[C@H](OC(=O)OCCSSC[C@H](NC(C)=O)C(=O)O)[C@@]2(C)O[C@@H]2/C=C\[C@@H](C)[C@H]2C[C@H](CC(=O)O2)C[C@@H]2O[C@H]2C(=O)O1
InChIInChI=1S/C43H58N2O14S2/c1-23(16-30-21-54-28(6)45-30)10-9-11-25(3)38(52-8)26(4)33-20-36(58-42(51)53-14-15-60-61-22-31(40(48)49)44-27(5)46)43(7)35(59-43)13-12-24(2)32-17-29(19-37(47)55-32)18-34-39(56-34)41(50)57-33/h9-13,16,21,24,26,29,31-36,38-39H,14-15,17-20,22H2,1-8H3,(H,44,46)(H,48,49)/b10-9+,13-12-,23-16+,25-11+/t24-,26+,29+,31+,32-,33+,34+,35-,36+,38+,39-,43+/m1/s1
InChIKeyKQSPGOPIPZQHBL-AQTMEEETSA-N
MW891.07 g/mol
LogP6.18
Rot. Bonds16

About (2R)-2-acetamido-3-[2-[[(1S,3S,5R,8S,10S,11R,13R,14E,16R,17R)-8-[(2S,3R,4E,6E,8E)-3-methoxy-4,8-dimethyl-9-(2-methyl-1,3-oxazol-4-yl)nona-4,6,8-trien-2-yl]-11,16-dimethyl-6,19-dioxo-4,7,12,18-tetraoxatetracyclo[15.3.1.03,5.011,13]henicos-14-en-10-yl]oxycarbonyloxy]ethyldisulfanyl]propanoic acid

(2R)-2-acetamido-3-[2-[[(1S,3S,5R,8S,10S,11R,13R,14E,16R,17R)-8-[(2S,3R,4E,6E,8E)-3-methoxy-4,8-dimethyl-9-(2-methyl-1,3-oxazol-4-yl)nona-4,6,8-trien-2-yl]-11,16-dimethyl-6,19-dioxo-4,7,12,18-tetraoxatetracyclo[15.3.1.03,5.011,13]henicos-14-en-10-yl]oxycarbonyloxy]ethyldisulfanyl]propanoic acid (PubChem CID 89075344) has the molecular formula C43H58N2O14S2 and a molecular weight of 891.07 g/mol. Its IUPAC name is (2R)-2-acetamido-3-[2-[[(1S,3S,5R,8S,10S,11R,13R,14E,16R,17R)-8-[(2S,3R,4E,6E,8E)-3-methoxy-4,8-dimethyl-9-(2-methyl-1,3-oxazol-4-yl)nona-4,6,8-trien-2-yl]-11,16-dimethyl-6,19-dioxo-4,7,12,18-tetraoxatetracyclo[15.3.1.03,5.011,13]henicos-14-en-10-yl]oxycarbonyloxy]ethyldisulfanyl]propanoic acid.

Molecular Properties

Compound Name(2R)-2-acetamido-3-[2-[[(1S,3S,5R,8S,10S,11R,13R,14E,16R,17R)-8-[(2S,3R,4E,6E,8E)-3-methoxy-4,8-dimethyl-9-(2-methyl-1,3-oxazol-4-yl)nona-4,6,8-trien-2-yl]-11,16-dimethyl-6,19-dioxo-4,7,12,18-tetraoxatetracyclo[15.3.1.03,5.011,13]henicos-14-en-10-yl]oxycarbonyloxy]ethyldisulfanyl]propanoic acid
PubChem CID89075344
Molecular FormulaC43H58N2O14S2
Molecular Weight891.07 g/mol
Exact Mass890.33
IUPAC Name(2R)-2-acetamido-3-[2-[[(1S,3S,5R,8S,10S,11R,13R,14E,16R,17R)-8-[(2S,3R,4E,6E,8E)-3-methoxy-4,8-dimethyl-9-(2-methyl-1,3-oxazol-4-yl)nona-4,6,8-trien-2-yl]-11,16-dimethyl-6,19-dioxo-4,7,12,18-tetraoxatetracyclo[15.3.1.03,5.011,13]henicos-14-en-10-yl]oxycarbonyloxy]ethyldisulfanyl]propanoic acid
SMILESCO[C@@H](/C(C)=C/C=C/C(C)=C/c1coc(C)n1)[C@@H](C)[C@@H]1C[C@H](OC(=O)OCCSSC[C@H](NC(C)=O)C(=O)O)[C@@]2(C)O[C@@H]2/C=C\[C@@H](C)[C@H]2C[C@H](CC(=O)O2)C[C@@H]2O[C@H]2C(=O)O1
InChIInChI=1S/C43H58N2O14S2/c1-23(16-30-21-54-28(6)45-30)10-9-11-25(3)38(52-8)26(4)33-20-36(58-42(51)53-14-15-60-61-22-31(40(48)49)44-27(5)46)43(7)35(59-43)13-12-24(2)32-17-29(19-37(47)55-32)18-34-39(56-34)41(50)57-33/h9-13,16,21,24,26,29,31-36,38-39H,14-15,17-20,22H2,1-8H3,(H,44,46)(H,48,49)/b10-9+,13-12-,23-16+,25-11+/t24-,26+,29+,31+,32-,33+,34+,35-,36+,38+,39-,43+/m1/s1
InChIKeyKQSPGOPIPZQHBL-AQTMEEETSA-N
XLogP6.18
TPSA214.85 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds16
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500891.07
LogP ≤ 56.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (2R)-2-acetamido-3-[2-[[(1S,3S,5R,8S,10S,11R,13R,14E,16R,17R)-8-[(2S,3R,4E,6E,8E)-3-methoxy-4,8-dimethyl-9-(2-methyl-1,3-oxazol-4-yl)nona-4,6,8-trien-2-yl]-11,16-dimethyl-6,19-dioxo-4,7,12,18-tetraoxatetracyclo[15.3.1.03,5.011,13]henicos-14-en-10-yl]oxycarbonyloxy]ethyldisulfanyl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-acetamido-3-[2-[[(1S,3S,5R,8S,10S,11R,13R,14E,16R,17R)-8-[(2S,3R,4E,6E,8E)-3-methoxy-4,8-dimethyl-9-(2-methyl-1,3-oxazol-4-yl)nona-4,6,8-trien-2-yl]-11,16-dimethyl-6,19-dioxo-4,7,12,18-tetraoxatetracyclo[15.3.1.03,5.011,13]henicos-14-en-10-yl]oxycarbonyloxy]ethyldisulfanyl]propanoic acid?
The IUPAC name of (2R)-2-acetamido-3-[2-[[(1S,3S,5R,8S,10S,11R,13R,14E,16R,17R)-8-[(2S,3R,4E,6E,8E)-3-methoxy-4,8-dimethyl-9-(2-methyl-1,3-oxazol-4-yl)nona-4,6,8-trien-2-yl]-11,16-dimethyl-6,19-dioxo-4,7,12,18-tetraoxatetracyclo[15.3.1.03,5.011,13]henicos-14-en-10-yl]oxycarbonyloxy]ethyldisulfanyl]propanoic acid (CID 89075344) is (2R)-2-acetamido-3-[2-[[(1S,3S,5R,8S,10S,11R,13R,14E,16R,17R)-8-[(2S,3R,4E,6E,8E)-3-methoxy-4,8-dimethyl-9-(2-methyl-1,3-oxazol-4-yl)nona-4,6,8-trien-2-yl]-11,16-dimethyl-6,19-dioxo-4,7,12,18-tetraoxatetracyclo[15.3.1.03,5.011,13]henicos-14-en-10-yl]oxycarbonyloxy]ethyldisulfanyl]propanoic acid.
What is the SMILES notation for (2R)-2-acetamido-3-[2-[[(1S,3S,5R,8S,10S,11R,13R,14E,16R,17R)-8-[(2S,3R,4E,6E,8E)-3-methoxy-4,8-dimethyl-9-(2-methyl-1,3-oxazol-4-yl)nona-4,6,8-trien-2-yl]-11,16-dimethyl-6,19-dioxo-4,7,12,18-tetraoxatetracyclo[15.3.1.03,5.011,13]henicos-14-en-10-yl]oxycarbonyloxy]ethyldisulfanyl]propanoic acid?
The canonical SMILES for (2R)-2-acetamido-3-[2-[[(1S,3S,5R,8S,10S,11R,13R,14E,16R,17R)-8-[(2S,3R,4E,6E,8E)-3-methoxy-4,8-dimethyl-9-(2-methyl-1,3-oxazol-4-yl)nona-4,6,8-trien-2-yl]-11,16-dimethyl-6,19-dioxo-4,7,12,18-tetraoxatetracyclo[15.3.1.03,5.011,13]henicos-14-en-10-yl]oxycarbonyloxy]ethyldisulfanyl]propanoic acid is CO[C@@H](/C(C)=C/C=C/C(C)=C/c1coc(C)n1)[C@@H](C)[C@@H]1C[C@H](OC(=O)OCCSSC[C@H](NC(C)=O)C(=O)O)[C@@]2(C)O[C@@H]2/C=C\[C@@H](C)[C@H]2C[C@H](CC(=O)O2)C[C@@H]2O[C@H]2C(=O)O1.
What is the InChIKey of (2R)-2-acetamido-3-[2-[[(1S,3S,5R,8S,10S,11R,13R,14E,16R,17R)-8-[(2S,3R,4E,6E,8E)-3-methoxy-4,8-dimethyl-9-(2-methyl-1,3-oxazol-4-yl)nona-4,6,8-trien-2-yl]-11,16-dimethyl-6,19-dioxo-4,7,12,18-tetraoxatetracyclo[15.3.1.03,5.011,13]henicos-14-en-10-yl]oxycarbonyloxy]ethyldisulfanyl]propanoic acid?
The InChIKey is KQSPGOPIPZQHBL-AQTMEEETSA-N. The full InChI is InChI=1S/C43H58N2O14S2/c1-23(16-30-21-54-28(6)45-30)10-9-11-25(3)38(52-8)26(4)33-20-36(58-42(51)53-14-15-60-61-22-31(40(48)49)44-27(5)46)43(7)35(59-43)13-12-24(2)32-17-29(19-37(47)55-32)18-34-39(56-34)41(50)57-33/h9-13,16,21,24,26,29,31-36,38-39H,14-15,17-20,22H2,1-8H3,(H,44,46)(H,48,49)/b10-9+,13-12-,23-16+,25-11+/t24-,26+,29+,31+,32-,33+,34+,35-,36+,38+,39-,43+/m1/s1.
What are the key properties of (2R)-2-acetamido-3-[2-[[(1S,3S,5R,8S,10S,11R,13R,14E,16R,17R)-8-[(2S,3R,4E,6E,8E)-3-methoxy-4,8-dimethyl-9-(2-methyl-1,3-oxazol-4-yl)nona-4,6,8-trien-2-yl]-11,16-dimethyl-6,19-dioxo-4,7,12,18-tetraoxatetracyclo[15.3.1.03,5.011,13]henicos-14-en-10-yl]oxycarbonyloxy]ethyldisulfanyl]propanoic acid?
(2R)-2-acetamido-3-[2-[[(1S,3S,5R,8S,10S,11R,13R,14E,16R,17R)-8-[(2S,3R,4E,6E,8E)-3-methoxy-4,8-dimethyl-9-(2-methyl-1,3-oxazol-4-yl)nona-4,6,8-trien-2-yl]-11,16-dimethyl-6,19-dioxo-4,7,12,18-tetraoxatetracyclo[15.3.1.03,5.011,13]henicos-14-en-10-yl]oxycarbonyloxy]ethyldisulfanyl]propanoic acid has a molecular weight of 891.07 g/mol, XLogP of 6.18, 16 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-acetamido-3-[2-[[(1S,3S,5R,8S,10S,11R,13R,14E,16R,17R)-8-[(2S,3R,4E,6E,8E)-3-methoxy-4,8-dimethyl-9-(2-methyl-1,3-oxazol-4-yl)nona-4,6,8-trien-2-yl]-11,16-dimethyl-6,19-dioxo-4,7,12,18-tetraoxatetracyclo[15.3.1.03,5.011,13]henicos-14-en-10-yl]oxycarbonyloxy]ethyldisulfanyl]propanoic acid is sourced from PubChem (CID 89075344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).