[(1S,3R,13R,15S,16R)-3-[(2R)-2-(butanoylamino)propyl]sulfanyl-13-(formyloxymethyl)-15,22-dihydroxy-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

C35H45N3O10S — CID 173471997

About [(1S,3R,13R,15S,16R)-3-[(2R)-2-(butanoylamino)propyl]sulfanyl-13-(formyloxymethyl)-15,22-dihydroxy-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,15S,16R)-3-[(2R)-2-(butanoylamino)propyl]sulfanyl-13-(formyloxymethyl)-15,22-dihydroxy-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 173471997) has the molecular formula C35H45N3O10S and a molecular weight of 699.82 g/mol. Its IUPAC name is [(1S,3R,13R,15S,16R)-3-[(2R)-2-(butanoylamino)propyl]sulfanyl-13-(formyloxymethyl)-15,22-dihydroxy-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,15S,16R)-3-[(2R)-2-(butanoylamino)propyl]sulfanyl-13-(formyloxymethyl)-15,22-dihydroxy-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: 173471997
• Molecular Formula: C35H45N3O10S
• Molecular Weight: 699.82 g/mol
• Exact Mass: 699.28
• IUPAC Name: [(1S,3R,13R,15S,16R)-3-[(2R)-2-(butanoylamino)propyl]sulfanyl-13-(formyloxymethyl)-15,22-dihydroxy-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: CCCC(=O)N[C@H](C)CS[C@@H]1c2c(OC(C)=O)c(C)c3c(c2[C@H](COC=O)N2C1[C@@H]1c4c(cc(C)c(OC)c4O)C[C@H]([C@@H]2O)N1C)OCO3
• InChI: InChI=1S/C35H45N3O10S/c1-8-9-23(41)36-17(3)13-49-34-26-25(33-32(46-15-47-33)18(4)31(26)48-19(5)40)22(12-45-14-39)38-28(34)27-24-20(11-21(35(38)43)37(27)6)10-16(2)30(44-7)29(24)42/h10,14,17,21-22,27-28,34-35,42-43H,8-9,11-13,15H2,1-7H3,(H,36,41)/t17-,21-,22+,27+,28?,34-,35+/m1/s1
• InChIKey: HTALOXCCLWNWLF-UOUQDWDNSA-N
• XLogP: 3.58
• TPSA: 156.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	699.82
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

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,15S,16R)-3-[(2R)-2-(butanoylamino)propyl]sulfanyl-13-(formyloxymethyl)-15,22-dihydroxy-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,15S,16R)-3-[(2R)-2-(butanoylamino)propyl]sulfanyl-13-(formyloxymethyl)-15,22-dihydroxy-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 173471997) is [(1S,3R,13R,15S,16R)-3-[(2R)-2-(butanoylamino)propyl]sulfanyl-13-(formyloxymethyl)-15,22-dihydroxy-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,15S,16R)-3-[(2R)-2-(butanoylamino)propyl]sulfanyl-13-(formyloxymethyl)-15,22-dihydroxy-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,15S,16R)-3-[(2R)-2-(butanoylamino)propyl]sulfanyl-13-(formyloxymethyl)-15,22-dihydroxy-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 CCCC(=O)N[C@H](C)CS[C@@H]1c2c(OC(C)=O)c(C)c3c(c2[C@H](COC=O)N2C1[C@@H]1c4c(cc(C)c(OC)c4O)C[C@H]([C@@H]2O)N1C)OCO3.

What is the InChIKey of [(1S,3R,13R,15S,16R)-3-[(2R)-2-(butanoylamino)propyl]sulfanyl-13-(formyloxymethyl)-15,22-dihydroxy-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 HTALOXCCLWNWLF-UOUQDWDNSA-N. The full InChI is InChI=1S/C35H45N3O10S/c1-8-9-23(41)36-17(3)13-49-34-26-25(33-32(46-15-47-33)18(4)31(26)48-19(5)40)22(12-45-14-39)38-28(34)27-24-20(11-21(35(38)43)37(27)6)10-16(2)30(44-7)29(24)42/h10,14,17,21-22,27-28,34-35,42-43H,8-9,11-13,15H2,1-7H3,(H,36,41)/t17-,21-,22+,27+,28?,34-,35+/m1/s1.

What are the key properties of [(1S,3R,13R,15S,16R)-3-[(2R)-2-(butanoylamino)propyl]sulfanyl-13-(formyloxymethyl)-15,22-dihydroxy-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,15S,16R)-3-[(2R)-2-(butanoylamino)propyl]sulfanyl-13-(formyloxymethyl)-15,22-dihydroxy-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 699.82 g/mol, XLogP of 3.58, 11 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,3R,13R,15S,16R)-3-[(2R)-2-(butanoylamino)propyl]sulfanyl-13-(formyloxymethyl)-15,22-dihydroxy-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 173471997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).