2-[[(9S,10S,11S,12Z,14S,16Z,20S,21S,22Z,24Z)-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]sulfanyl]acetic acid

C42H49NO11S — CID 177459009

About 2-[[(9S,10S,11S,12Z,14S,16Z,20S,21S,22Z,24Z)-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]sulfanyl]acetic acid

2-[[(9S,10S,11S,12Z,14S,16Z,20S,21S,22Z,24Z)-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]sulfanyl]acetic acid (PubChem CID 177459009) has the molecular formula C42H49NO11S and a molecular weight of 775.92 g/mol. Its IUPAC name is 2-[[(9S,10S,11S,12Z,14S,16Z,20S,21S,22Z,24Z)-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]sulfanyl]acetic acid.

Molecular Properties

• Compound Name: 2-[[(9S,10S,11S,12Z,14S,16Z,20S,21S,22Z,24Z)-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]sulfanyl]acetic acid
• PubChem CID: 177459009
• Molecular Formula: C42H49NO11S
• Molecular Weight: 775.92 g/mol
• Exact Mass: 775.30
• IUPAC Name: 2-[[(9S,10S,11S,12Z,14S,16Z,20S,21S,22Z,24Z)-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]sulfanyl]acetic acid
• SMILES: CC1=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)c2c(O)c(C)cc3c2C(=O)C(SCC(=O)O)=C(NC1=O)C3=O
• InChI: InChI=1S/C42H49NO11S/c1-21-11-9-8-10-12-24(4)42(54)43-35-39(52)29-18-27(7)38(51)34(33(29)40(53)41(35)55-20-32(47)48)37(50)26(6)17-25(5)36(49)23(3)14-16-28(44)15-13-22(2)31(46)19-30(21)45/h8-14,16-18,21,23,25,28,30,36,44-45,49,51H,15,19-20H2,1-7H3,(H,43,54)(H,47,48)/b10-8-,11-9-,16-14-,22-13-,24-12?,26-17?/t21-,23-,25-,28-,30-,36-/m0/s1
• InChIKey: ABYOOPVZTWKBKI-QFSDYQAVSA-N
• XLogP: 5.27
• TPSA: 215.60 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 3
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	775.92
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[(9S,10S,11S,12Z,14S,16Z,20S,21S,22Z,24Z)-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]sulfanyl]acetic acid?

The IUPAC name of 2-[[(9S,10S,11S,12Z,14S,16Z,20S,21S,22Z,24Z)-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]sulfanyl]acetic acid (CID 177459009) is 2-[[(9S,10S,11S,12Z,14S,16Z,20S,21S,22Z,24Z)-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]sulfanyl]acetic acid.

What is the SMILES notation for 2-[[(9S,10S,11S,12Z,14S,16Z,20S,21S,22Z,24Z)-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]sulfanyl]acetic acid?

The canonical SMILES for 2-[[(9S,10S,11S,12Z,14S,16Z,20S,21S,22Z,24Z)-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]sulfanyl]acetic acid is CC1=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)c2c(O)c(C)cc3c2C(=O)C(SCC(=O)O)=C(NC1=O)C3=O.

What is the InChIKey of 2-[[(9S,10S,11S,12Z,14S,16Z,20S,21S,22Z,24Z)-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]sulfanyl]acetic acid?

The InChIKey is ABYOOPVZTWKBKI-QFSDYQAVSA-N. The full InChI is InChI=1S/C42H49NO11S/c1-21-11-9-8-10-12-24(4)42(54)43-35-39(52)29-18-27(7)38(51)34(33(29)40(53)41(35)55-20-32(47)48)37(50)26(6)17-25(5)36(49)23(3)14-16-28(44)15-13-22(2)31(46)19-30(21)45/h8-14,16-18,21,23,25,28,30,36,44-45,49,51H,15,19-20H2,1-7H3,(H,43,54)(H,47,48)/b10-8-,11-9-,16-14-,22-13-,24-12?,26-17?/t21-,23-,25-,28-,30-,36-/m0/s1.

What are the key properties of 2-[[(9S,10S,11S,12Z,14S,16Z,20S,21S,22Z,24Z)-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]sulfanyl]acetic acid?

2-[[(9S,10S,11S,12Z,14S,16Z,20S,21S,22Z,24Z)-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]sulfanyl]acetic acid has a molecular weight of 775.92 g/mol, XLogP of 5.27, 3 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(9S,10S,11S,12Z,14S,16Z,20S,21S,22Z,24Z)-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]sulfanyl]acetic acid is sourced from PubChem (CID 177459009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).