[(9S,15S,16E,18E)-24-chloro-14-hydroxy-15,23-dimethoxy-2,6,9,10,14,19-hexamethyl-3,12-dioxo-7,11-dioxa-2,13-diazatricyclo[19.3.1.06,8]pentacosa-1(24),16,18,21(25),22-pentaen-5-yl] 2-[methyl(3-sulfanylpropanoyl)amino]propanoate

C36H52ClN3O10S — CID 164976075

About [(9S,15S,16E,18E)-24-chloro-14-hydroxy-15,23-dimethoxy-2,6,9,10,14,19-hexamethyl-3,12-dioxo-7,11-dioxa-2,13-diazatricyclo[19.3.1.06,8]pentacosa-1(24),16,18,21(25),22-pentaen-5-yl] 2-[methyl(3-sulfanylpropanoyl)amino]propanoate

[(9S,15S,16E,18E)-24-chloro-14-hydroxy-15,23-dimethoxy-2,6,9,10,14,19-hexamethyl-3,12-dioxo-7,11-dioxa-2,13-diazatricyclo[19.3.1.06,8]pentacosa-1(24),16,18,21(25),22-pentaen-5-yl] 2-[methyl(3-sulfanylpropanoyl)amino]propanoate (PubChem CID 164976075) has the molecular formula C36H52ClN3O10S and a molecular weight of 754.34 g/mol. Its IUPAC name is [(9S,15S,16E,18E)-24-chloro-14-hydroxy-15,23-dimethoxy-2,6,9,10,14,19-hexamethyl-3,12-dioxo-7,11-dioxa-2,13-diazatricyclo[19.3.1.06,8]pentacosa-1(24),16,18,21(25),22-pentaen-5-yl] 2-[methyl(3-sulfanylpropanoyl)amino]propanoate.

Molecular Properties

• Compound Name: [(9S,15S,16E,18E)-24-chloro-14-hydroxy-15,23-dimethoxy-2,6,9,10,14,19-hexamethyl-3,12-dioxo-7,11-dioxa-2,13-diazatricyclo[19.3.1.06,8]pentacosa-1(24),16,18,21(25),22-pentaen-5-yl] 2-[methyl(3-sulfanylpropanoyl)amino]propanoate
• PubChem CID: 164976075
• Molecular Formula: C36H52ClN3O10S
• Molecular Weight: 754.34 g/mol
• Exact Mass: 753.31
• IUPAC Name: [(9S,15S,16E,18E)-24-chloro-14-hydroxy-15,23-dimethoxy-2,6,9,10,14,19-hexamethyl-3,12-dioxo-7,11-dioxa-2,13-diazatricyclo[19.3.1.06,8]pentacosa-1(24),16,18,21(25),22-pentaen-5-yl] 2-[methyl(3-sulfanylpropanoyl)amino]propanoate
• SMILES: COc1cc2cc(c1Cl)N(C)C(=O)CC(OC(=O)C(C)N(C)C(=O)CCS)C1(C)OC1[C@@H](C)C(C)OC(=O)NC(C)(O)[C@@H](OC)/C=C/C=C(\C)C2
• InChI: InChI=1S/C36H52ClN3O10S/c1-20-12-11-13-27(47-10)36(6,45)38-34(44)48-23(4)21(2)32-35(5,50-32)28(49-33(43)22(3)39(7)29(41)14-15-51)19-30(42)40(8)25-17-24(16-20)18-26(46-9)31(25)37/h11-13,17-18,21-23,27-28,32,45,51H,14-16,19H2,1-10H3,(H,38,44)/b13-11+,20-12+/t21-,22?,23?,27-,28?,32?,35?,36?/m0/s1
• InChIKey: DUJQNUIDVWOWNS-KTJCHAAISA-N
• XLogP: 4.47
• TPSA: 156.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	754.34
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(9S,15S,16E,18E)-24-chloro-14-hydroxy-15,23-dimethoxy-2,6,9,10,14,19-hexamethyl-3,12-dioxo-7,11-dioxa-2,13-diazatricyclo[19.3.1.06,8]pentacosa-1(24),16,18,21(25),22-pentaen-5-yl] 2-[methyl(3-sulfanylpropanoyl)amino]propanoate?

The IUPAC name of [(9S,15S,16E,18E)-24-chloro-14-hydroxy-15,23-dimethoxy-2,6,9,10,14,19-hexamethyl-3,12-dioxo-7,11-dioxa-2,13-diazatricyclo[19.3.1.06,8]pentacosa-1(24),16,18,21(25),22-pentaen-5-yl] 2-[methyl(3-sulfanylpropanoyl)amino]propanoate (CID 164976075) is [(9S,15S,16E,18E)-24-chloro-14-hydroxy-15,23-dimethoxy-2,6,9,10,14,19-hexamethyl-3,12-dioxo-7,11-dioxa-2,13-diazatricyclo[19.3.1.06,8]pentacosa-1(24),16,18,21(25),22-pentaen-5-yl] 2-[methyl(3-sulfanylpropanoyl)amino]propanoate.

What is the SMILES notation for [(9S,15S,16E,18E)-24-chloro-14-hydroxy-15,23-dimethoxy-2,6,9,10,14,19-hexamethyl-3,12-dioxo-7,11-dioxa-2,13-diazatricyclo[19.3.1.06,8]pentacosa-1(24),16,18,21(25),22-pentaen-5-yl] 2-[methyl(3-sulfanylpropanoyl)amino]propanoate?

The canonical SMILES for [(9S,15S,16E,18E)-24-chloro-14-hydroxy-15,23-dimethoxy-2,6,9,10,14,19-hexamethyl-3,12-dioxo-7,11-dioxa-2,13-diazatricyclo[19.3.1.06,8]pentacosa-1(24),16,18,21(25),22-pentaen-5-yl] 2-[methyl(3-sulfanylpropanoyl)amino]propanoate is COc1cc2cc(c1Cl)N(C)C(=O)CC(OC(=O)C(C)N(C)C(=O)CCS)C1(C)OC1[C@@H](C)C(C)OC(=O)NC(C)(O)[C@@H](OC)/C=C/C=C(\C)C2.

What is the InChIKey of [(9S,15S,16E,18E)-24-chloro-14-hydroxy-15,23-dimethoxy-2,6,9,10,14,19-hexamethyl-3,12-dioxo-7,11-dioxa-2,13-diazatricyclo[19.3.1.06,8]pentacosa-1(24),16,18,21(25),22-pentaen-5-yl] 2-[methyl(3-sulfanylpropanoyl)amino]propanoate?

The InChIKey is DUJQNUIDVWOWNS-KTJCHAAISA-N. The full InChI is InChI=1S/C36H52ClN3O10S/c1-20-12-11-13-27(47-10)36(6,45)38-34(44)48-23(4)21(2)32-35(5,50-32)28(49-33(43)22(3)39(7)29(41)14-15-51)19-30(42)40(8)25-17-24(16-20)18-26(46-9)31(25)37/h11-13,17-18,21-23,27-28,32,45,51H,14-16,19H2,1-10H3,(H,38,44)/b13-11+,20-12+/t21-,22?,23?,27-,28?,32?,35?,36?/m0/s1.

What are the key properties of [(9S,15S,16E,18E)-24-chloro-14-hydroxy-15,23-dimethoxy-2,6,9,10,14,19-hexamethyl-3,12-dioxo-7,11-dioxa-2,13-diazatricyclo[19.3.1.06,8]pentacosa-1(24),16,18,21(25),22-pentaen-5-yl] 2-[methyl(3-sulfanylpropanoyl)amino]propanoate?

[(9S,15S,16E,18E)-24-chloro-14-hydroxy-15,23-dimethoxy-2,6,9,10,14,19-hexamethyl-3,12-dioxo-7,11-dioxa-2,13-diazatricyclo[19.3.1.06,8]pentacosa-1(24),16,18,21(25),22-pentaen-5-yl] 2-[methyl(3-sulfanylpropanoyl)amino]propanoate has a molecular weight of 754.34 g/mol, XLogP of 4.47, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(9S,15S,16E,18E)-24-chloro-14-hydroxy-15,23-dimethoxy-2,6,9,10,14,19-hexamethyl-3,12-dioxo-7,11-dioxa-2,13-diazatricyclo[19.3.1.06,8]pentacosa-1(24),16,18,21(25),22-pentaen-5-yl] 2-[methyl(3-sulfanylpropanoyl)amino]propanoate is sourced from PubChem (CID 164976075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).