2-acetamido-3-[[(9S,10S,11S,12Z,16Z,20S,21R,22Z,24Z,26Z)-4,10,14,20-tetrahydroxy-3,7,9,11,17,21-hexamethyl-6,18,28,32,34-pentaoxo-29-azatricyclo[28.3.1.05,33]tetratriaconta-1(33),2,4,12,16,22,24,26,30-nonaen-31-yl]sulfanyl]propanoic acid

C44H54N2O12S — CID 102375996

IUPAC2-acetamido-3-[[(9S,10S,11S,12Z,16Z,20S,21R,22Z,24Z,26Z)-4,10,14,20-tetrahydroxy-3,7,9,11,17,21-hexamethyl-6,18,28,32,34-pentaoxo-29-azatricyclo[28.3.1.05,33]tetratriaconta-1(33),2,4,12,16,22,24,26,30-nonaen-31-yl]sulfanyl]propanoic acid
SMILESCC(=O)NC(CSC1=C2NC(=O)/C=C\C=C/C=C\[C@@H](C)[C@@H](O)CC(=O)/C(C)=C\CC(O)/C=C\[C@H](C)[C@@H](O)[C@@H](C)CC(C)C(=O)c3c(O)c(C)cc(c3C1=O)C2=O)C(=O)O
InChIInChI=1S/C44H54N2O12S/c1-22-12-10-8-9-11-13-34(51)46-37-41(55)30-19-27(6)40(54)36(35(30)42(56)43(37)59-21-31(44(57)58)45-28(7)47)39(53)26(5)18-25(4)38(52)24(3)15-17-29(48)16-14-23(2)33(50)20-32(22)49/h8-15,17,19,22,24-26,29,31-32,38,48-49,52,54H,16,18,20-21H2,1-7H3,(H,45,47)(H,46,51)(H,57,58)/b9-8-,12-10-,13-11-,17-15-,23-14-/t22-,24+,25+,26?,29?,31?,32+,38-/m1/s1
InChIKeyJTNXADCQMKCAJR-WOEUJOGSSA-N
MW834.98 g/mol
LogP4.46
Rot. Bonds5

About 2-acetamido-3-[[(9S,10S,11S,12Z,16Z,20S,21R,22Z,24Z,26Z)-4,10,14,20-tetrahydroxy-3,7,9,11,17,21-hexamethyl-6,18,28,32,34-pentaoxo-29-azatricyclo[28.3.1.05,33]tetratriaconta-1(33),2,4,12,16,22,24,26,30-nonaen-31-yl]sulfanyl]propanoic acid

2-acetamido-3-[[(9S,10S,11S,12Z,16Z,20S,21R,22Z,24Z,26Z)-4,10,14,20-tetrahydroxy-3,7,9,11,17,21-hexamethyl-6,18,28,32,34-pentaoxo-29-azatricyclo[28.3.1.05,33]tetratriaconta-1(33),2,4,12,16,22,24,26,30-nonaen-31-yl]sulfanyl]propanoic acid (PubChem CID 102375996) has the molecular formula C44H54N2O12S and a molecular weight of 834.98 g/mol. Its IUPAC name is 2-acetamido-3-[[(9S,10S,11S,12Z,16Z,20S,21R,22Z,24Z,26Z)-4,10,14,20-tetrahydroxy-3,7,9,11,17,21-hexamethyl-6,18,28,32,34-pentaoxo-29-azatricyclo[28.3.1.05,33]tetratriaconta-1(33),2,4,12,16,22,24,26,30-nonaen-31-yl]sulfanyl]propanoic acid.

Molecular Properties

Compound Name2-acetamido-3-[[(9S,10S,11S,12Z,16Z,20S,21R,22Z,24Z,26Z)-4,10,14,20-tetrahydroxy-3,7,9,11,17,21-hexamethyl-6,18,28,32,34-pentaoxo-29-azatricyclo[28.3.1.05,33]tetratriaconta-1(33),2,4,12,16,22,24,26,30-nonaen-31-yl]sulfanyl]propanoic acid
PubChem CID102375996
Molecular FormulaC44H54N2O12S
Molecular Weight834.98 g/mol
Exact Mass834.34
IUPAC Name2-acetamido-3-[[(9S,10S,11S,12Z,16Z,20S,21R,22Z,24Z,26Z)-4,10,14,20-tetrahydroxy-3,7,9,11,17,21-hexamethyl-6,18,28,32,34-pentaoxo-29-azatricyclo[28.3.1.05,33]tetratriaconta-1(33),2,4,12,16,22,24,26,30-nonaen-31-yl]sulfanyl]propanoic acid
SMILESCC(=O)NC(CSC1=C2NC(=O)/C=C\C=C/C=C\[C@@H](C)[C@@H](O)CC(=O)/C(C)=C\CC(O)/C=C\[C@H](C)[C@@H](O)[C@@H](C)CC(C)C(=O)c3c(O)c(C)cc(c3C1=O)C2=O)C(=O)O
InChIInChI=1S/C44H54N2O12S/c1-22-12-10-8-9-11-13-34(51)46-37-41(55)30-19-27(6)40(54)36(35(30)42(56)43(37)59-21-31(44(57)58)45-28(7)47)39(53)26(5)18-25(4)38(52)24(3)15-17-29(48)16-14-23(2)33(50)20-32(22)49/h8-15,17,19,22,24-26,29,31-32,38,48-49,52,54H,16,18,20-21H2,1-7H3,(H,45,47)(H,46,51)(H,57,58)/b9-8-,12-10-,13-11-,17-15-,23-14-/t22-,24+,25+,26?,29?,31?,32+,38-/m1/s1
InChIKeyJTNXADCQMKCAJR-WOEUJOGSSA-N
XLogP4.46
TPSA244.70 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500834.98
LogP ≤ 54.46
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 2-acetamido-3-[[(9S,10S,11S,12Z,16Z,20S,21R,22Z,24Z,26Z)-4,10,14,20-tetrahydroxy-3,7,9,11,17,21-hexamethyl-6,18,28,32,34-pentaoxo-29-azatricyclo[28.3.1.05,33]tetratriaconta-1(33),2,4,12,16,22,24,26,30-nonaen-31-yl]sulfanyl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-acetamido-3-[[(9S,10S,11S,12Z,16Z,20S,21R,22Z,24Z,26Z)-4,10,14,20-tetrahydroxy-3,7,9,11,17,21-hexamethyl-6,18,28,32,34-pentaoxo-29-azatricyclo[28.3.1.05,33]tetratriaconta-1(33),2,4,12,16,22,24,26,30-nonaen-31-yl]sulfanyl]propanoic acid?
The IUPAC name of 2-acetamido-3-[[(9S,10S,11S,12Z,16Z,20S,21R,22Z,24Z,26Z)-4,10,14,20-tetrahydroxy-3,7,9,11,17,21-hexamethyl-6,18,28,32,34-pentaoxo-29-azatricyclo[28.3.1.05,33]tetratriaconta-1(33),2,4,12,16,22,24,26,30-nonaen-31-yl]sulfanyl]propanoic acid (CID 102375996) is 2-acetamido-3-[[(9S,10S,11S,12Z,16Z,20S,21R,22Z,24Z,26Z)-4,10,14,20-tetrahydroxy-3,7,9,11,17,21-hexamethyl-6,18,28,32,34-pentaoxo-29-azatricyclo[28.3.1.05,33]tetratriaconta-1(33),2,4,12,16,22,24,26,30-nonaen-31-yl]sulfanyl]propanoic acid.
What is the SMILES notation for 2-acetamido-3-[[(9S,10S,11S,12Z,16Z,20S,21R,22Z,24Z,26Z)-4,10,14,20-tetrahydroxy-3,7,9,11,17,21-hexamethyl-6,18,28,32,34-pentaoxo-29-azatricyclo[28.3.1.05,33]tetratriaconta-1(33),2,4,12,16,22,24,26,30-nonaen-31-yl]sulfanyl]propanoic acid?
The canonical SMILES for 2-acetamido-3-[[(9S,10S,11S,12Z,16Z,20S,21R,22Z,24Z,26Z)-4,10,14,20-tetrahydroxy-3,7,9,11,17,21-hexamethyl-6,18,28,32,34-pentaoxo-29-azatricyclo[28.3.1.05,33]tetratriaconta-1(33),2,4,12,16,22,24,26,30-nonaen-31-yl]sulfanyl]propanoic acid is CC(=O)NC(CSC1=C2NC(=O)/C=C\C=C/C=C\[C@@H](C)[C@@H](O)CC(=O)/C(C)=C\CC(O)/C=C\[C@H](C)[C@@H](O)[C@@H](C)CC(C)C(=O)c3c(O)c(C)cc(c3C1=O)C2=O)C(=O)O.
What is the InChIKey of 2-acetamido-3-[[(9S,10S,11S,12Z,16Z,20S,21R,22Z,24Z,26Z)-4,10,14,20-tetrahydroxy-3,7,9,11,17,21-hexamethyl-6,18,28,32,34-pentaoxo-29-azatricyclo[28.3.1.05,33]tetratriaconta-1(33),2,4,12,16,22,24,26,30-nonaen-31-yl]sulfanyl]propanoic acid?
The InChIKey is JTNXADCQMKCAJR-WOEUJOGSSA-N. The full InChI is InChI=1S/C44H54N2O12S/c1-22-12-10-8-9-11-13-34(51)46-37-41(55)30-19-27(6)40(54)36(35(30)42(56)43(37)59-21-31(44(57)58)45-28(7)47)39(53)26(5)18-25(4)38(52)24(3)15-17-29(48)16-14-23(2)33(50)20-32(22)49/h8-15,17,19,22,24-26,29,31-32,38,48-49,52,54H,16,18,20-21H2,1-7H3,(H,45,47)(H,46,51)(H,57,58)/b9-8-,12-10-,13-11-,17-15-,23-14-/t22-,24+,25+,26?,29?,31?,32+,38-/m1/s1.
What are the key properties of 2-acetamido-3-[[(9S,10S,11S,12Z,16Z,20S,21R,22Z,24Z,26Z)-4,10,14,20-tetrahydroxy-3,7,9,11,17,21-hexamethyl-6,18,28,32,34-pentaoxo-29-azatricyclo[28.3.1.05,33]tetratriaconta-1(33),2,4,12,16,22,24,26,30-nonaen-31-yl]sulfanyl]propanoic acid?
2-acetamido-3-[[(9S,10S,11S,12Z,16Z,20S,21R,22Z,24Z,26Z)-4,10,14,20-tetrahydroxy-3,7,9,11,17,21-hexamethyl-6,18,28,32,34-pentaoxo-29-azatricyclo[28.3.1.05,33]tetratriaconta-1(33),2,4,12,16,22,24,26,30-nonaen-31-yl]sulfanyl]propanoic acid has a molecular weight of 834.98 g/mol, XLogP of 4.46, 5 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-3-[[(9S,10S,11S,12Z,16Z,20S,21R,22Z,24Z,26Z)-4,10,14,20-tetrahydroxy-3,7,9,11,17,21-hexamethyl-6,18,28,32,34-pentaoxo-29-azatricyclo[28.3.1.05,33]tetratriaconta-1(33),2,4,12,16,22,24,26,30-nonaen-31-yl]sulfanyl]propanoic acid is sourced from PubChem (CID 102375996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).