[(1S,3R,13R,15R,16S)-3-[(2R)-2-[[2-(2-acetamidopropanoylamino)-3-methylbutanoyl]amino]propyl]sulfanyl-15-cyano-13-(formyloxymethyl)-22-hydroxy-21-methoxy-6,20,24-trimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-5-yl] acetate

C42H54N6O11S — CID 173471991

About [(1S,3R,13R,15R,16S)-3-[(2R)-2-[[2-(2-acetamidopropanoylamino)-3-methylbutanoyl]amino]propyl]sulfanyl-15-cyano-13-(formyloxymethyl)-22-hydroxy-21-methoxy-6,20,24-trimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-5-yl] acetate

[(1S,3R,13R,15R,16S)-3-[(2R)-2-[[2-(2-acetamidopropanoylamino)-3-methylbutanoyl]amino]propyl]sulfanyl-15-cyano-13-(formyloxymethyl)-22-hydroxy-21-methoxy-6,20,24-trimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-5-yl] acetate (PubChem CID 173471991) has the molecular formula C42H54N6O11S and a molecular weight of 850.99 g/mol. Its IUPAC name is [(1S,3R,13R,15R,16S)-3-[(2R)-2-[[2-(2-acetamidopropanoylamino)-3-methylbutanoyl]amino]propyl]sulfanyl-15-cyano-13-(formyloxymethyl)-22-hydroxy-21-methoxy-6,20,24-trimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-5-yl] acetate.

Molecular Properties

• Compound Name: [(1S,3R,13R,15R,16S)-3-[(2R)-2-[[2-(2-acetamidopropanoylamino)-3-methylbutanoyl]amino]propyl]sulfanyl-15-cyano-13-(formyloxymethyl)-22-hydroxy-21-methoxy-6,20,24-trimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-5-yl] acetate
• PubChem CID: 173471991
• Molecular Formula: C42H54N6O11S
• Molecular Weight: 850.99 g/mol
• Exact Mass: 850.36
• IUPAC Name: [(1S,3R,13R,15R,16S)-3-[(2R)-2-[[2-(2-acetamidopropanoylamino)-3-methylbutanoyl]amino]propyl]sulfanyl-15-cyano-13-(formyloxymethyl)-22-hydroxy-21-methoxy-6,20,24-trimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-5-yl] acetate
• SMILES: COc1c(C)cc2c(c1O)[C@H]1C3[C@H](SC[C@@H](C)NC(=O)C(NC(=O)C(C)NC(C)=O)C(C)C)c4c(OC(C)=O)c(C)c5c(c4[C@H](COC=O)N3[C@@H](C#N)[C@H](C2)N1C)OCO5
• InChI: InChI=1S/C42H54N6O11S/c1-18(2)32(46-41(53)22(6)45-23(7)50)42(54)44-20(4)15-60-40-31-30(39-38(57-17-58-39)21(5)37(31)59-24(8)51)28(14-56-16-49)48-27(13-43)26-12-25-11-19(3)36(55-10)35(52)29(25)33(34(40)48)47(26)9/h11,16,18,20,22,26-28,32-34,40,52H,12,14-15,17H2,1-10H3,(H,44,54)(H,45,50)(H,46,53)/t20-,22?,26+,27+,28+,32?,33+,34?,40-/m1/s1
• InChIKey: MVXKOXKPNULSBN-KRGNTCOWSA-N
• XLogP: 3.02
• TPSA: 218.09 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 14
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	850.99
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S,3R,13R,15R,16S)-3-[(2R)-2-[[2-(2-acetamidopropanoylamino)-3-methylbutanoyl]amino]propyl]sulfanyl-15-cyano-13-(formyloxymethyl)-22-hydroxy-21-methoxy-6,20,24-trimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-5-yl] acetate?

The IUPAC name of [(1S,3R,13R,15R,16S)-3-[(2R)-2-[[2-(2-acetamidopropanoylamino)-3-methylbutanoyl]amino]propyl]sulfanyl-15-cyano-13-(formyloxymethyl)-22-hydroxy-21-methoxy-6,20,24-trimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-5-yl] acetate (CID 173471991) is [(1S,3R,13R,15R,16S)-3-[(2R)-2-[[2-(2-acetamidopropanoylamino)-3-methylbutanoyl]amino]propyl]sulfanyl-15-cyano-13-(formyloxymethyl)-22-hydroxy-21-methoxy-6,20,24-trimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-5-yl] acetate.

What is the SMILES notation for [(1S,3R,13R,15R,16S)-3-[(2R)-2-[[2-(2-acetamidopropanoylamino)-3-methylbutanoyl]amino]propyl]sulfanyl-15-cyano-13-(formyloxymethyl)-22-hydroxy-21-methoxy-6,20,24-trimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-5-yl] acetate?

The canonical SMILES for [(1S,3R,13R,15R,16S)-3-[(2R)-2-[[2-(2-acetamidopropanoylamino)-3-methylbutanoyl]amino]propyl]sulfanyl-15-cyano-13-(formyloxymethyl)-22-hydroxy-21-methoxy-6,20,24-trimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-5-yl] acetate is COc1c(C)cc2c(c1O)[C@H]1C3[C@H](SC[C@@H](C)NC(=O)C(NC(=O)C(C)NC(C)=O)C(C)C)c4c(OC(C)=O)c(C)c5c(c4[C@H](COC=O)N3[C@@H](C#N)[C@H](C2)N1C)OCO5.

What is the InChIKey of [(1S,3R,13R,15R,16S)-3-[(2R)-2-[[2-(2-acetamidopropanoylamino)-3-methylbutanoyl]amino]propyl]sulfanyl-15-cyano-13-(formyloxymethyl)-22-hydroxy-21-methoxy-6,20,24-trimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-5-yl] acetate?

The InChIKey is MVXKOXKPNULSBN-KRGNTCOWSA-N. The full InChI is InChI=1S/C42H54N6O11S/c1-18(2)32(46-41(53)22(6)45-23(7)50)42(54)44-20(4)15-60-40-31-30(39-38(57-17-58-39)21(5)37(31)59-24(8)51)28(14-56-16-49)48-27(13-43)26-12-25-11-19(3)36(55-10)35(52)29(25)33(34(40)48)47(26)9/h11,16,18,20,22,26-28,32-34,40,52H,12,14-15,17H2,1-10H3,(H,44,54)(H,45,50)(H,46,53)/t20-,22?,26+,27+,28+,32?,33+,34?,40-/m1/s1.

What are the key properties of [(1S,3R,13R,15R,16S)-3-[(2R)-2-[[2-(2-acetamidopropanoylamino)-3-methylbutanoyl]amino]propyl]sulfanyl-15-cyano-13-(formyloxymethyl)-22-hydroxy-21-methoxy-6,20,24-trimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-5-yl] acetate?

[(1S,3R,13R,15R,16S)-3-[(2R)-2-[[2-(2-acetamidopropanoylamino)-3-methylbutanoyl]amino]propyl]sulfanyl-15-cyano-13-(formyloxymethyl)-22-hydroxy-21-methoxy-6,20,24-trimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-5-yl] acetate has a molecular weight of 850.99 g/mol, XLogP of 3.02, 14 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,3R,13R,15R,16S)-3-[(2R)-2-[[2-(2-acetamidopropanoylamino)-3-methylbutanoyl]amino]propyl]sulfanyl-15-cyano-13-(formyloxymethyl)-22-hydroxy-21-methoxy-6,20,24-trimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-5-yl] acetate is sourced from PubChem (CID 173471991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).