[(3E,5E,16S)-21-chloro-8-hydroxy-7,22-dimethoxy-3,13,15,15,19-pentamethyl-10,18-dioxo-11,14-dioxa-9,19-diazatricyclo[18.3.1.18,12]pentacosa-1(24),3,5,20,22-pentaen-16-yl] (2S)-2-[3-[1-[(4-acetylcyclohexyl)methyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl-methylamino]propanoate

C48H67ClN4O13S — CID 174192763

About [(3E,5E,16S)-21-chloro-8-hydroxy-7,22-dimethoxy-3,13,15,15,19-pentamethyl-10,18-dioxo-11,14-dioxa-9,19-diazatricyclo[18.3.1.18,12]pentacosa-1(24),3,5,20,22-pentaen-16-yl] (2S)-2-[3-[1-[(4-acetylcyclohexyl)methyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl-methylamino]propanoate

[(3E,5E,16S)-21-chloro-8-hydroxy-7,22-dimethoxy-3,13,15,15,19-pentamethyl-10,18-dioxo-11,14-dioxa-9,19-diazatricyclo[18.3.1.18,12]pentacosa-1(24),3,5,20,22-pentaen-16-yl] (2S)-2-[3-[1-[(4-acetylcyclohexyl)methyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl-methylamino]propanoate (PubChem CID 174192763) has the molecular formula C48H67ClN4O13S and a molecular weight of 975.60 g/mol. Its IUPAC name is [(3E,5E,16S)-21-chloro-8-hydroxy-7,22-dimethoxy-3,13,15,15,19-pentamethyl-10,18-dioxo-11,14-dioxa-9,19-diazatricyclo[18.3.1.18,12]pentacosa-1(24),3,5,20,22-pentaen-16-yl] (2S)-2-[3-[1-[(4-acetylcyclohexyl)methyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl-methylamino]propanoate.

Molecular Properties

• Compound Name: [(3E,5E,16S)-21-chloro-8-hydroxy-7,22-dimethoxy-3,13,15,15,19-pentamethyl-10,18-dioxo-11,14-dioxa-9,19-diazatricyclo[18.3.1.18,12]pentacosa-1(24),3,5,20,22-pentaen-16-yl] (2S)-2-[3-[1-[(4-acetylcyclohexyl)methyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl-methylamino]propanoate
• PubChem CID: 174192763
• Molecular Formula: C48H67ClN4O13S
• Molecular Weight: 975.60 g/mol
• Exact Mass: 974.41
• IUPAC Name: [(3E,5E,16S)-21-chloro-8-hydroxy-7,22-dimethoxy-3,13,15,15,19-pentamethyl-10,18-dioxo-11,14-dioxa-9,19-diazatricyclo[18.3.1.18,12]pentacosa-1(24),3,5,20,22-pentaen-16-yl] (2S)-2-[3-[1-[(4-acetylcyclohexyl)methyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl-methylamino]propanoate
• SMILES: COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)CCSC1CC(=O)N(CC3CCC(C(C)=O)CC3)C1=O)C(C)(C)OC(C)C1CC(O)(NC(=O)O1)C(OC)/C=C/C=C(\C)C2
• InChI: InChI=1S/C48H67ClN4O13S/c1-27-12-11-13-38(63-10)48(61)25-36(64-46(60)50-48)30(4)66-47(5,6)39(24-41(56)52(8)34-21-32(20-27)22-35(62-9)43(34)49)65-45(59)28(2)51(7)40(55)18-19-67-37-23-42(57)53(44(37)58)26-31-14-16-33(17-15-31)29(3)54/h11-13,21-22,28,30-31,33,36-39,61H,14-20,23-26H2,1-10H3,(H,50,60)/b13-11+,27-12+/t28-,30?,31?,33?,36?,37?,38?,39-,48?/m0/s1
• InChIKey: FGSNZIVXJXGLKW-DJOBHXFFSA-N
• XLogP: 5.55
• TPSA: 207.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	975.60
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3E,5E,16S)-21-chloro-8-hydroxy-7,22-dimethoxy-3,13,15,15,19-pentamethyl-10,18-dioxo-11,14-dioxa-9,19-diazatricyclo[18.3.1.18,12]pentacosa-1(24),3,5,20,22-pentaen-16-yl] (2S)-2-[3-[1-[(4-acetylcyclohexyl)methyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl-methylamino]propanoate?

The IUPAC name of [(3E,5E,16S)-21-chloro-8-hydroxy-7,22-dimethoxy-3,13,15,15,19-pentamethyl-10,18-dioxo-11,14-dioxa-9,19-diazatricyclo[18.3.1.18,12]pentacosa-1(24),3,5,20,22-pentaen-16-yl] (2S)-2-[3-[1-[(4-acetylcyclohexyl)methyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl-methylamino]propanoate (CID 174192763) is [(3E,5E,16S)-21-chloro-8-hydroxy-7,22-dimethoxy-3,13,15,15,19-pentamethyl-10,18-dioxo-11,14-dioxa-9,19-diazatricyclo[18.3.1.18,12]pentacosa-1(24),3,5,20,22-pentaen-16-yl] (2S)-2-[3-[1-[(4-acetylcyclohexyl)methyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl-methylamino]propanoate.

What is the SMILES notation for [(3E,5E,16S)-21-chloro-8-hydroxy-7,22-dimethoxy-3,13,15,15,19-pentamethyl-10,18-dioxo-11,14-dioxa-9,19-diazatricyclo[18.3.1.18,12]pentacosa-1(24),3,5,20,22-pentaen-16-yl] (2S)-2-[3-[1-[(4-acetylcyclohexyl)methyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl-methylamino]propanoate?

The canonical SMILES for [(3E,5E,16S)-21-chloro-8-hydroxy-7,22-dimethoxy-3,13,15,15,19-pentamethyl-10,18-dioxo-11,14-dioxa-9,19-diazatricyclo[18.3.1.18,12]pentacosa-1(24),3,5,20,22-pentaen-16-yl] (2S)-2-[3-[1-[(4-acetylcyclohexyl)methyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl-methylamino]propanoate is COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)CCSC1CC(=O)N(CC3CCC(C(C)=O)CC3)C1=O)C(C)(C)OC(C)C1CC(O)(NC(=O)O1)C(OC)/C=C/C=C(\C)C2.

What is the InChIKey of [(3E,5E,16S)-21-chloro-8-hydroxy-7,22-dimethoxy-3,13,15,15,19-pentamethyl-10,18-dioxo-11,14-dioxa-9,19-diazatricyclo[18.3.1.18,12]pentacosa-1(24),3,5,20,22-pentaen-16-yl] (2S)-2-[3-[1-[(4-acetylcyclohexyl)methyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl-methylamino]propanoate?

The InChIKey is FGSNZIVXJXGLKW-DJOBHXFFSA-N. The full InChI is InChI=1S/C48H67ClN4O13S/c1-27-12-11-13-38(63-10)48(61)25-36(64-46(60)50-48)30(4)66-47(5,6)39(24-41(56)52(8)34-21-32(20-27)22-35(62-9)43(34)49)65-45(59)28(2)51(7)40(55)18-19-67-37-23-42(57)53(44(37)58)26-31-14-16-33(17-15-31)29(3)54/h11-13,21-22,28,30-31,33,36-39,61H,14-20,23-26H2,1-10H3,(H,50,60)/b13-11+,27-12+/t28-,30?,31?,33?,36?,37?,38?,39-,48?/m0/s1.

What are the key properties of [(3E,5E,16S)-21-chloro-8-hydroxy-7,22-dimethoxy-3,13,15,15,19-pentamethyl-10,18-dioxo-11,14-dioxa-9,19-diazatricyclo[18.3.1.18,12]pentacosa-1(24),3,5,20,22-pentaen-16-yl] (2S)-2-[3-[1-[(4-acetylcyclohexyl)methyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl-methylamino]propanoate?

[(3E,5E,16S)-21-chloro-8-hydroxy-7,22-dimethoxy-3,13,15,15,19-pentamethyl-10,18-dioxo-11,14-dioxa-9,19-diazatricyclo[18.3.1.18,12]pentacosa-1(24),3,5,20,22-pentaen-16-yl] (2S)-2-[3-[1-[(4-acetylcyclohexyl)methyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl-methylamino]propanoate has a molecular weight of 975.60 g/mol, XLogP of 5.55, 12 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(3E,5E,16S)-21-chloro-8-hydroxy-7,22-dimethoxy-3,13,15,15,19-pentamethyl-10,18-dioxo-11,14-dioxa-9,19-diazatricyclo[18.3.1.18,12]pentacosa-1(24),3,5,20,22-pentaen-16-yl] (2S)-2-[3-[1-[(4-acetylcyclohexyl)methyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl-methylamino]propanoate is sourced from PubChem (CID 174192763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).