(2S)-2-acetamido-3-[(7E,9S,10S,11S,12E,14S,16E,20S,21S,22E,24Z,26Z)-4,10,14,20-tetrahydroxy-3,7,9,11,17,21,27-heptamethyl-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]propanoate

C45H53N2O12- — CID 138319128

IUPAC(2S)-2-acetamido-3-[(7E,9S,10S,11S,12E,14S,16E,20S,21S,22E,24Z,26Z)-4,10,14,20-tetrahydroxy-3,7,9,11,17,21,27-heptamethyl-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]propanoate
SMILESCC(=O)N[C@@H](CC1=C2NC(=O)/C(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/C45H54N2O12/c1-22-12-10-9-11-13-25(4)44(57)47-38-32(20-33(45(58)59)46-29(8)48)42(55)36-31(43(38)56)19-28(7)41(54)37(36)40(53)27(6)18-26(5)39(52)24(3)15-17-30(49)16-14-23(2)35(51)21-34(22)50/h9-15,17-19,22,24,26,30,33-34,39,49-50,52,54H,16,20-21H2,1-8H3,(H,46,48)(H,47,57)(H,58,59)/p-1/b11-9-,12-10+,17-15+,23-14+,25-13-,27-18+/t22-,24-,26-,30-,33-,34-,39-/m0/s1
InChIKeyMIBDVEGTNAHMJJ-CDFLJSJASA-M
MW813.92 g/mol
LogP3.14
Rot. Bonds4

About (2S)-2-acetamido-3-[(7E,9S,10S,11S,12E,14S,16E,20S,21S,22E,24Z,26Z)-4,10,14,20-tetrahydroxy-3,7,9,11,17,21,27-heptamethyl-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]propanoate

(2S)-2-acetamido-3-[(7E,9S,10S,11S,12E,14S,16E,20S,21S,22E,24Z,26Z)-4,10,14,20-tetrahydroxy-3,7,9,11,17,21,27-heptamethyl-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]propanoate (PubChem CID 138319128) has the molecular formula C45H53N2O12- and a molecular weight of 813.92 g/mol. Its IUPAC name is (2S)-2-acetamido-3-[(7E,9S,10S,11S,12E,14S,16E,20S,21S,22E,24Z,26Z)-4,10,14,20-tetrahydroxy-3,7,9,11,17,21,27-heptamethyl-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]propanoate.

Molecular Properties

Compound Name(2S)-2-acetamido-3-[(7E,9S,10S,11S,12E,14S,16E,20S,21S,22E,24Z,26Z)-4,10,14,20-tetrahydroxy-3,7,9,11,17,21,27-heptamethyl-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]propanoate
PubChem CID138319128
Molecular FormulaC45H53N2O12-
Molecular Weight813.92 g/mol
Exact Mass813.36
IUPAC Name(2S)-2-acetamido-3-[(7E,9S,10S,11S,12E,14S,16E,20S,21S,22E,24Z,26Z)-4,10,14,20-tetrahydroxy-3,7,9,11,17,21,27-heptamethyl-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]propanoate
SMILESCC(=O)N[C@@H](CC1=C2NC(=O)/C(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/C45H54N2O12/c1-22-12-10-9-11-13-25(4)44(57)47-38-32(20-33(45(58)59)46-29(8)48)42(55)36-31(43(38)56)19-28(7)41(54)37(36)40(53)27(6)18-26(5)39(52)24(3)15-17-30(49)16-14-23(2)35(51)21-34(22)50/h9-15,17-19,22,24,26,30,33-34,39,49-50,52,54H,16,20-21H2,1-8H3,(H,46,48)(H,47,57)(H,58,59)/p-1/b11-9-,12-10+,17-15+,23-14+,25-13-,27-18+/t22-,24-,26-,30-,33-,34-,39-/m0/s1
InChIKeyMIBDVEGTNAHMJJ-CDFLJSJASA-M
XLogP3.14
TPSA247.53 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500813.92
LogP ≤ 53.14
H-Bond Donors ≤ 56
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 (2S)-2-acetamido-3-[(7E,9S,10S,11S,12E,14S,16E,20S,21S,22E,24Z,26Z)-4,10,14,20-tetrahydroxy-3,7,9,11,17,21,27-heptamethyl-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]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-acetamido-3-[(7E,9S,10S,11S,12E,14S,16E,20S,21S,22E,24Z,26Z)-4,10,14,20-tetrahydroxy-3,7,9,11,17,21,27-heptamethyl-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]propanoate?
The IUPAC name of (2S)-2-acetamido-3-[(7E,9S,10S,11S,12E,14S,16E,20S,21S,22E,24Z,26Z)-4,10,14,20-tetrahydroxy-3,7,9,11,17,21,27-heptamethyl-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]propanoate (CID 138319128) is (2S)-2-acetamido-3-[(7E,9S,10S,11S,12E,14S,16E,20S,21S,22E,24Z,26Z)-4,10,14,20-tetrahydroxy-3,7,9,11,17,21,27-heptamethyl-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]propanoate.
What is the SMILES notation for (2S)-2-acetamido-3-[(7E,9S,10S,11S,12E,14S,16E,20S,21S,22E,24Z,26Z)-4,10,14,20-tetrahydroxy-3,7,9,11,17,21,27-heptamethyl-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]propanoate?
The canonical SMILES for (2S)-2-acetamido-3-[(7E,9S,10S,11S,12E,14S,16E,20S,21S,22E,24Z,26Z)-4,10,14,20-tetrahydroxy-3,7,9,11,17,21,27-heptamethyl-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]propanoate is CC(=O)N[C@@H](CC1=C2NC(=O)/C(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 (2S)-2-acetamido-3-[(7E,9S,10S,11S,12E,14S,16E,20S,21S,22E,24Z,26Z)-4,10,14,20-tetrahydroxy-3,7,9,11,17,21,27-heptamethyl-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]propanoate?
The InChIKey is MIBDVEGTNAHMJJ-CDFLJSJASA-M. The full InChI is InChI=1S/C45H54N2O12/c1-22-12-10-9-11-13-25(4)44(57)47-38-32(20-33(45(58)59)46-29(8)48)42(55)36-31(43(38)56)19-28(7)41(54)37(36)40(53)27(6)18-26(5)39(52)24(3)15-17-30(49)16-14-23(2)35(51)21-34(22)50/h9-15,17-19,22,24,26,30,33-34,39,49-50,52,54H,16,20-21H2,1-8H3,(H,46,48)(H,47,57)(H,58,59)/p-1/b11-9-,12-10+,17-15+,23-14+,25-13-,27-18+/t22-,24-,26-,30-,33-,34-,39-/m0/s1.
What are the key properties of (2S)-2-acetamido-3-[(7E,9S,10S,11S,12E,14S,16E,20S,21S,22E,24Z,26Z)-4,10,14,20-tetrahydroxy-3,7,9,11,17,21,27-heptamethyl-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]propanoate?
(2S)-2-acetamido-3-[(7E,9S,10S,11S,12E,14S,16E,20S,21S,22E,24Z,26Z)-4,10,14,20-tetrahydroxy-3,7,9,11,17,21,27-heptamethyl-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]propanoate has a molecular weight of 813.92 g/mol, XLogP of 3.14, 4 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-acetamido-3-[(7E,9S,10S,11S,12E,14S,16E,20S,21S,22E,24Z,26Z)-4,10,14,20-tetrahydroxy-3,7,9,11,17,21,27-heptamethyl-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]propanoate is sourced from PubChem (CID 138319128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).