(21-chloro-8,15-dihydroxy-7,22-dimethoxy-3,13,19-trimethyl-10,18-dioxo-11-oxa-9,19-diazatricyclo[18.3.1.18,12]pentacosa-1(24),3,5,20,22-pentaen-16-yl) 2-[3-[[2-hydroxy-3-[2-[3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoylamino]ethylamino]-3-oxopropanoyl]amino]propanoyl-methylamino]propanoate

C53H74ClN9O14 — CID 123414922

About (21-chloro-8,15-dihydroxy-7,22-dimethoxy-3,13,19-trimethyl-10,18-dioxo-11-oxa-9,19-diazatricyclo[18.3.1.18,12]pentacosa-1(24),3,5,20,22-pentaen-16-yl) 2-[3-[[2-hydroxy-3-[2-[3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoylamino]ethylamino]-3-oxopropanoyl]amino]propanoyl-methylamino]propanoate

(21-chloro-8,15-dihydroxy-7,22-dimethoxy-3,13,19-trimethyl-10,18-dioxo-11-oxa-9,19-diazatricyclo[18.3.1.18,12]pentacosa-1(24),3,5,20,22-pentaen-16-yl) 2-[3-[[2-hydroxy-3-[2-[3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoylamino]ethylamino]-3-oxopropanoyl]amino]propanoyl-methylamino]propanoate (PubChem CID 123414922) has the molecular formula C53H74ClN9O14 and a molecular weight of 1096.68 g/mol. Its IUPAC name is (21-chloro-8,15-dihydroxy-7,22-dimethoxy-3,13,19-trimethyl-10,18-dioxo-11-oxa-9,19-diazatricyclo[18.3.1.18,12]pentacosa-1(24),3,5,20,22-pentaen-16-yl) 2-[3-[[2-hydroxy-3-[2-[3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoylamino]ethylamino]-3-oxopropanoyl]amino]propanoyl-methylamino]propanoate.

Molecular Properties

• Compound Name: (21-chloro-8,15-dihydroxy-7,22-dimethoxy-3,13,19-trimethyl-10,18-dioxo-11-oxa-9,19-diazatricyclo[18.3.1.18,12]pentacosa-1(24),3,5,20,22-pentaen-16-yl) 2-[3-[[2-hydroxy-3-[2-[3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoylamino]ethylamino]-3-oxopropanoyl]amino]propanoyl-methylamino]propanoate
• PubChem CID: 123414922
• Molecular Formula: C53H74ClN9O14
• Molecular Weight: 1096.68 g/mol
• Exact Mass: 1095.50
• IUPAC Name: (21-chloro-8,15-dihydroxy-7,22-dimethoxy-3,13,19-trimethyl-10,18-dioxo-11-oxa-9,19-diazatricyclo[18.3.1.18,12]pentacosa-1(24),3,5,20,22-pentaen-16-yl) 2-[3-[[2-hydroxy-3-[2-[3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoylamino]ethylamino]-3-oxopropanoyl]amino]propanoyl-methylamino]propanoate
• SMILES: CNN(C)Cc1cc2ccccc2n1CCC(=O)NCCNC(=O)C(O)C(=O)NCCC(=O)N(C)C(C)C(=O)OC1CC(=O)N(C)c2cc(cc(OC)c2Cl)CC(C)=CC=CC(OC)C2(O)CC(OC(=O)N2)C(C)CC1O
• InChI: InChI=1S/C53H74ClN9O14/c1-31-13-12-16-43(75-9)53(73)29-42(77-52(72)59-53)32(2)24-39(64)40(28-46(67)62(7)38-25-34(23-31)26-41(74-8)47(38)54)76-51(71)33(3)61(6)45(66)17-19-57-49(69)48(68)50(70)58-21-20-56-44(65)18-22-63-36(30-60(5)55-4)27-35-14-10-11-15-37(35)63/h10-16,25-27,32-33,39-40,42-43,48,55,64,68,73H,17-24,28-30H2,1-9H3,(H,56,65)(H,57,69)(H,58,70)(H,59,72)
• InChIKey: WSYGVRLWFARKGN-UHFFFAOYSA-N
• XLogP: 1.82
• TPSA: 291.90 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 17
• Rotatable Bonds: 19
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1096.68
LogP ≤ 5	1.82
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (21-chloro-8,15-dihydroxy-7,22-dimethoxy-3,13,19-trimethyl-10,18-dioxo-11-oxa-9,19-diazatricyclo[18.3.1.18,12]pentacosa-1(24),3,5,20,22-pentaen-16-yl) 2-[3-[[2-hydroxy-3-[2-[3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoylamino]ethylamino]-3-oxopropanoyl]amino]propanoyl-methylamino]propanoate?

The IUPAC name of (21-chloro-8,15-dihydroxy-7,22-dimethoxy-3,13,19-trimethyl-10,18-dioxo-11-oxa-9,19-diazatricyclo[18.3.1.18,12]pentacosa-1(24),3,5,20,22-pentaen-16-yl) 2-[3-[[2-hydroxy-3-[2-[3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoylamino]ethylamino]-3-oxopropanoyl]amino]propanoyl-methylamino]propanoate (CID 123414922) is (21-chloro-8,15-dihydroxy-7,22-dimethoxy-3,13,19-trimethyl-10,18-dioxo-11-oxa-9,19-diazatricyclo[18.3.1.18,12]pentacosa-1(24),3,5,20,22-pentaen-16-yl) 2-[3-[[2-hydroxy-3-[2-[3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoylamino]ethylamino]-3-oxopropanoyl]amino]propanoyl-methylamino]propanoate.

What is the SMILES notation for (21-chloro-8,15-dihydroxy-7,22-dimethoxy-3,13,19-trimethyl-10,18-dioxo-11-oxa-9,19-diazatricyclo[18.3.1.18,12]pentacosa-1(24),3,5,20,22-pentaen-16-yl) 2-[3-[[2-hydroxy-3-[2-[3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoylamino]ethylamino]-3-oxopropanoyl]amino]propanoyl-methylamino]propanoate?

The canonical SMILES for (21-chloro-8,15-dihydroxy-7,22-dimethoxy-3,13,19-trimethyl-10,18-dioxo-11-oxa-9,19-diazatricyclo[18.3.1.18,12]pentacosa-1(24),3,5,20,22-pentaen-16-yl) 2-[3-[[2-hydroxy-3-[2-[3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoylamino]ethylamino]-3-oxopropanoyl]amino]propanoyl-methylamino]propanoate is CNN(C)Cc1cc2ccccc2n1CCC(=O)NCCNC(=O)C(O)C(=O)NCCC(=O)N(C)C(C)C(=O)OC1CC(=O)N(C)c2cc(cc(OC)c2Cl)CC(C)=CC=CC(OC)C2(O)CC(OC(=O)N2)C(C)CC1O.

What is the InChIKey of (21-chloro-8,15-dihydroxy-7,22-dimethoxy-3,13,19-trimethyl-10,18-dioxo-11-oxa-9,19-diazatricyclo[18.3.1.18,12]pentacosa-1(24),3,5,20,22-pentaen-16-yl) 2-[3-[[2-hydroxy-3-[2-[3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoylamino]ethylamino]-3-oxopropanoyl]amino]propanoyl-methylamino]propanoate?

The InChIKey is WSYGVRLWFARKGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H74ClN9O14/c1-31-13-12-16-43(75-9)53(73)29-42(77-52(72)59-53)32(2)24-39(64)40(28-46(67)62(7)38-25-34(23-31)26-41(74-8)47(38)54)76-51(71)33(3)61(6)45(66)17-19-57-49(69)48(68)50(70)58-21-20-56-44(65)18-22-63-36(30-60(5)55-4)27-35-14-10-11-15-37(35)63/h10-16,25-27,32-33,39-40,42-43,48,55,64,68,73H,17-24,28-30H2,1-9H3,(H,56,65)(H,57,69)(H,58,70)(H,59,72).

What are the key properties of (21-chloro-8,15-dihydroxy-7,22-dimethoxy-3,13,19-trimethyl-10,18-dioxo-11-oxa-9,19-diazatricyclo[18.3.1.18,12]pentacosa-1(24),3,5,20,22-pentaen-16-yl) 2-[3-[[2-hydroxy-3-[2-[3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoylamino]ethylamino]-3-oxopropanoyl]amino]propanoyl-methylamino]propanoate?

(21-chloro-8,15-dihydroxy-7,22-dimethoxy-3,13,19-trimethyl-10,18-dioxo-11-oxa-9,19-diazatricyclo[18.3.1.18,12]pentacosa-1(24),3,5,20,22-pentaen-16-yl) 2-[3-[[2-hydroxy-3-[2-[3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoylamino]ethylamino]-3-oxopropanoyl]amino]propanoyl-methylamino]propanoate has a molecular weight of 1096.68 g/mol, XLogP of 1.82, 19 rotatable bonds, 8 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (21-chloro-8,15-dihydroxy-7,22-dimethoxy-3,13,19-trimethyl-10,18-dioxo-11-oxa-9,19-diazatricyclo[18.3.1.18,12]pentacosa-1(24),3,5,20,22-pentaen-16-yl) 2-[3-[[2-hydroxy-3-[2-[3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoylamino]ethylamino]-3-oxopropanoyl]amino]propanoyl-methylamino]propanoate is sourced from PubChem (CID 123414922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).