(2R)-2-acetamido-3-[[(9S,10S,11S,12Z,14S,16Z,20S,21S,22Z,24Z)-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),2,4,7,12,16,22,24,26,30-decaen-31-yl]sulfanyl]propanoic acid

C44H52N2O12S — CID 177435592

IUPAC(2R)-2-acetamido-3-[[(9S,10S,11S,12Z,14S,16Z,20S,21S,22Z,24Z)-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),2,4,7,12,16,22,24,26,30-decaen-31-yl]sulfanyl]propanoic acid
SMILESCC(=O)N[C@@H](CSC1=C2NC(=O)C=C/C=C\C=C/[C@H](C)[C@@H](O)CC(=O)/C(C)=C\C[C@H](O)/C=C\[C@H](C)[C@H](O)[C@@H](C)C=C(C)C(=O)c3c(O)c(C)cc(c3C1=O)C2=O)C(=O)O
InChIInChI=1S/C44H52N2O12S/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/h8-15,17-19,22,24-25,29,31-32,38,48-49,52,54H,16,20-21H2,1-7H3,(H,45,47)(H,46,51)(H,57,58)/b9-8-,12-10-,13-11?,17-15-,23-14-,26-18?/t22-,24-,25-,29-,31-,32-,38-/m0/s1
InChIKeyVEDOKYSBCNXSGP-MTSSODQUSA-N
MW832.97 g/mol
LogP4.38
Rot. Bonds5

About (2R)-2-acetamido-3-[[(9S,10S,11S,12Z,14S,16Z,20S,21S,22Z,24Z)-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),2,4,7,12,16,22,24,26,30-decaen-31-yl]sulfanyl]propanoic acid

(2R)-2-acetamido-3-[[(9S,10S,11S,12Z,14S,16Z,20S,21S,22Z,24Z)-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),2,4,7,12,16,22,24,26,30-decaen-31-yl]sulfanyl]propanoic acid (PubChem CID 177435592) has the molecular formula C44H52N2O12S and a molecular weight of 832.97 g/mol. Its IUPAC name is (2R)-2-acetamido-3-[[(9S,10S,11S,12Z,14S,16Z,20S,21S,22Z,24Z)-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),2,4,7,12,16,22,24,26,30-decaen-31-yl]sulfanyl]propanoic acid.

Molecular Properties

Compound Name(2R)-2-acetamido-3-[[(9S,10S,11S,12Z,14S,16Z,20S,21S,22Z,24Z)-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),2,4,7,12,16,22,24,26,30-decaen-31-yl]sulfanyl]propanoic acid
PubChem CID177435592
Molecular FormulaC44H52N2O12S
Molecular Weight832.97 g/mol
Exact Mass832.32
IUPAC Name(2R)-2-acetamido-3-[[(9S,10S,11S,12Z,14S,16Z,20S,21S,22Z,24Z)-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),2,4,7,12,16,22,24,26,30-decaen-31-yl]sulfanyl]propanoic acid
SMILESCC(=O)N[C@@H](CSC1=C2NC(=O)C=C/C=C\C=C/[C@H](C)[C@@H](O)CC(=O)/C(C)=C\C[C@H](O)/C=C\[C@H](C)[C@H](O)[C@@H](C)C=C(C)C(=O)c3c(O)c(C)cc(c3C1=O)C2=O)C(=O)O
InChIInChI=1S/C44H52N2O12S/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/h8-15,17-19,22,24-25,29,31-32,38,48-49,52,54H,16,20-21H2,1-7H3,(H,45,47)(H,46,51)(H,57,58)/b9-8-,12-10-,13-11?,17-15-,23-14-,26-18?/t22-,24-,25-,29-,31-,32-,38-/m0/s1
InChIKeyVEDOKYSBCNXSGP-MTSSODQUSA-N
XLogP4.38
TPSA244.70 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500832.97
LogP ≤ 54.38
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 (2R)-2-acetamido-3-[[(9S,10S,11S,12Z,14S,16Z,20S,21S,22Z,24Z)-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),2,4,7,12,16,22,24,26,30-decaen-31-yl]sulfanyl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-acetamido-3-[[(9S,10S,11S,12Z,14S,16Z,20S,21S,22Z,24Z)-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),2,4,7,12,16,22,24,26,30-decaen-31-yl]sulfanyl]propanoic acid?
The IUPAC name of (2R)-2-acetamido-3-[[(9S,10S,11S,12Z,14S,16Z,20S,21S,22Z,24Z)-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),2,4,7,12,16,22,24,26,30-decaen-31-yl]sulfanyl]propanoic acid (CID 177435592) is (2R)-2-acetamido-3-[[(9S,10S,11S,12Z,14S,16Z,20S,21S,22Z,24Z)-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),2,4,7,12,16,22,24,26,30-decaen-31-yl]sulfanyl]propanoic acid.
What is the SMILES notation for (2R)-2-acetamido-3-[[(9S,10S,11S,12Z,14S,16Z,20S,21S,22Z,24Z)-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),2,4,7,12,16,22,24,26,30-decaen-31-yl]sulfanyl]propanoic acid?
The canonical SMILES for (2R)-2-acetamido-3-[[(9S,10S,11S,12Z,14S,16Z,20S,21S,22Z,24Z)-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),2,4,7,12,16,22,24,26,30-decaen-31-yl]sulfanyl]propanoic acid is CC(=O)N[C@@H](CSC1=C2NC(=O)C=C/C=C\C=C/[C@H](C)[C@@H](O)CC(=O)/C(C)=C\C[C@H](O)/C=C\[C@H](C)[C@H](O)[C@@H](C)C=C(C)C(=O)c3c(O)c(C)cc(c3C1=O)C2=O)C(=O)O.
What is the InChIKey of (2R)-2-acetamido-3-[[(9S,10S,11S,12Z,14S,16Z,20S,21S,22Z,24Z)-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),2,4,7,12,16,22,24,26,30-decaen-31-yl]sulfanyl]propanoic acid?
The InChIKey is VEDOKYSBCNXSGP-MTSSODQUSA-N. The full InChI is InChI=1S/C44H52N2O12S/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/h8-15,17-19,22,24-25,29,31-32,38,48-49,52,54H,16,20-21H2,1-7H3,(H,45,47)(H,46,51)(H,57,58)/b9-8-,12-10-,13-11?,17-15-,23-14-,26-18?/t22-,24-,25-,29-,31-,32-,38-/m0/s1.
What are the key properties of (2R)-2-acetamido-3-[[(9S,10S,11S,12Z,14S,16Z,20S,21S,22Z,24Z)-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),2,4,7,12,16,22,24,26,30-decaen-31-yl]sulfanyl]propanoic acid?
(2R)-2-acetamido-3-[[(9S,10S,11S,12Z,14S,16Z,20S,21S,22Z,24Z)-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),2,4,7,12,16,22,24,26,30-decaen-31-yl]sulfanyl]propanoic acid has a molecular weight of 832.97 g/mol, XLogP of 4.38, 5 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-acetamido-3-[[(9S,10S,11S,12Z,14S,16Z,20S,21S,22Z,24Z)-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),2,4,7,12,16,22,24,26,30-decaen-31-yl]sulfanyl]propanoic acid is sourced from PubChem (CID 177435592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).