(5R,8S,11R,12S,15S,18S,19S,22R)-18-[(1E,3E,5S,6S)-6-acetyloxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-15-[4-(diaminomethylideneamino)butyl]-8-[[(1S,4R)-4-hydroxycyclohex-2-en-1-yl]methyl]-1,5,12,19-tetramethyl-2-methylidene-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid

C54H78N10O14 — CID 146684743

About (5R,8S,11R,12S,15S,18S,19S,22R)-18-[(1E,3E,5S,6S)-6-acetyloxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-15-[4-(diaminomethylideneamino)butyl]-8-[[(1S,4R)-4-hydroxycyclohex-2-en-1-yl]methyl]-1,5,12,19-tetramethyl-2-methylidene-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid

(5R,8S,11R,12S,15S,18S,19S,22R)-18-[(1E,3E,5S,6S)-6-acetyloxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-15-[4-(diaminomethylideneamino)butyl]-8-[[(1S,4R)-4-hydroxycyclohex-2-en-1-yl]methyl]-1,5,12,19-tetramethyl-2-methylidene-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid (PubChem CID 146684743) has the molecular formula C54H78N10O14 and a molecular weight of 1091.27 g/mol. Its IUPAC name is (5R,8S,11R,12S,15S,18S,19S,22R)-18-[(1E,3E,5S,6S)-6-acetyloxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-15-[4-(diaminomethylideneamino)butyl]-8-[[(1S,4R)-4-hydroxycyclohex-2-en-1-yl]methyl]-1,5,12,19-tetramethyl-2-methylidene-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid.

Molecular Properties

• Compound Name: (5R,8S,11R,12S,15S,18S,19S,22R)-18-[(1E,3E,5S,6S)-6-acetyloxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-15-[4-(diaminomethylideneamino)butyl]-8-[[(1S,4R)-4-hydroxycyclohex-2-en-1-yl]methyl]-1,5,12,19-tetramethyl-2-methylidene-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid
• PubChem CID: 146684743
• Molecular Formula: C54H78N10O14
• Molecular Weight: 1091.27 g/mol
• Exact Mass: 1090.57
• IUPAC Name: (5R,8S,11R,12S,15S,18S,19S,22R)-18-[(1E,3E,5S,6S)-6-acetyloxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-15-[4-(diaminomethylideneamino)butyl]-8-[[(1S,4R)-4-hydroxycyclohex-2-en-1-yl]methyl]-1,5,12,19-tetramethyl-2-methylidene-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid
• SMILES: C=C1C(=O)N[C@H](C)C(=O)N[C@@H](C[C@H]2C=C[C@H](O)CC2)C(=O)N[C@@H](C(=O)O)[C@H](C)C(=O)N[C@@H](CCCCN=C(N)N)C(=O)N[C@@H](/C=C/C(C)=C/[C@H](C)[C@H](Cc2ccccc2)OC(C)=O)[C@H](C)C(=O)N[C@@H](C(=O)O)CCC(=O)N1C
• InChI: InChI=1S/C54H78N10O14/c1-29(26-30(2)43(78-35(7)65)28-36-14-10-9-11-15-36)17-22-39-31(3)46(68)61-41(52(74)75)23-24-44(67)64(8)34(6)49(71)58-33(5)48(70)62-42(27-37-18-20-38(66)21-19-37)51(73)63-45(53(76)77)32(4)47(69)60-40(50(72)59-39)16-12-13-25-57-54(55)56/h9-11,14-15,17-18,20,22,26,30-33,37-43,45,66H,6,12-13,16,19,21,23-25,27-28H2,1-5,7-8H3,(H,58,71)(H,59,72)(H,60,69)(H,61,68)(H,62,70)(H,63,73)(H,74,75)(H,76,77)(H4,55,56,57)/b22-17+,29-26+/t30-,31-,32-,33+,37-,38-,39-,40-,41+,42-,43-,45+/m0/s1
• InChIKey: OCQCDEXNHUNYCY-BPLSHEKDSA-N
• XLogP: 0.60
• TPSA: 380.44 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 13
• Rotatable Bonds: 16
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1091.27
LogP ≤ 5	0.60
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5R,8S,11R,12S,15S,18S,19S,22R)-18-[(1E,3E,5S,6S)-6-acetyloxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-15-[4-(diaminomethylideneamino)butyl]-8-[[(1S,4R)-4-hydroxycyclohex-2-en-1-yl]methyl]-1,5,12,19-tetramethyl-2-methylidene-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid?

The IUPAC name of (5R,8S,11R,12S,15S,18S,19S,22R)-18-[(1E,3E,5S,6S)-6-acetyloxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-15-[4-(diaminomethylideneamino)butyl]-8-[[(1S,4R)-4-hydroxycyclohex-2-en-1-yl]methyl]-1,5,12,19-tetramethyl-2-methylidene-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid (CID 146684743) is (5R,8S,11R,12S,15S,18S,19S,22R)-18-[(1E,3E,5S,6S)-6-acetyloxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-15-[4-(diaminomethylideneamino)butyl]-8-[[(1S,4R)-4-hydroxycyclohex-2-en-1-yl]methyl]-1,5,12,19-tetramethyl-2-methylidene-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid.

What is the SMILES notation for (5R,8S,11R,12S,15S,18S,19S,22R)-18-[(1E,3E,5S,6S)-6-acetyloxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-15-[4-(diaminomethylideneamino)butyl]-8-[[(1S,4R)-4-hydroxycyclohex-2-en-1-yl]methyl]-1,5,12,19-tetramethyl-2-methylidene-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid?

The canonical SMILES for (5R,8S,11R,12S,15S,18S,19S,22R)-18-[(1E,3E,5S,6S)-6-acetyloxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-15-[4-(diaminomethylideneamino)butyl]-8-[[(1S,4R)-4-hydroxycyclohex-2-en-1-yl]methyl]-1,5,12,19-tetramethyl-2-methylidene-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid is C=C1C(=O)N[C@H](C)C(=O)N[C@@H](C[C@H]2C=C[C@H](O)CC2)C(=O)N[C@@H](C(=O)O)[C@H](C)C(=O)N[C@@H](CCCCN=C(N)N)C(=O)N[C@@H](/C=C/C(C)=C/[C@H](C)[C@H](Cc2ccccc2)OC(C)=O)[C@H](C)C(=O)N[C@@H](C(=O)O)CCC(=O)N1C.

What is the InChIKey of (5R,8S,11R,12S,15S,18S,19S,22R)-18-[(1E,3E,5S,6S)-6-acetyloxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-15-[4-(diaminomethylideneamino)butyl]-8-[[(1S,4R)-4-hydroxycyclohex-2-en-1-yl]methyl]-1,5,12,19-tetramethyl-2-methylidene-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid?

The InChIKey is OCQCDEXNHUNYCY-BPLSHEKDSA-N. The full InChI is InChI=1S/C54H78N10O14/c1-29(26-30(2)43(78-35(7)65)28-36-14-10-9-11-15-36)17-22-39-31(3)46(68)61-41(52(74)75)23-24-44(67)64(8)34(6)49(71)58-33(5)48(70)62-42(27-37-18-20-38(66)21-19-37)51(73)63-45(53(76)77)32(4)47(69)60-40(50(72)59-39)16-12-13-25-57-54(55)56/h9-11,14-15,17-18,20,22,26,30-33,37-43,45,66H,6,12-13,16,19,21,23-25,27-28H2,1-5,7-8H3,(H,58,71)(H,59,72)(H,60,69)(H,61,68)(H,62,70)(H,63,73)(H,74,75)(H,76,77)(H4,55,56,57)/b22-17+,29-26+/t30-,31-,32-,33+,37-,38-,39-,40-,41+,42-,43-,45+/m0/s1.

What are the key properties of (5R,8S,11R,12S,15S,18S,19S,22R)-18-[(1E,3E,5S,6S)-6-acetyloxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-15-[4-(diaminomethylideneamino)butyl]-8-[[(1S,4R)-4-hydroxycyclohex-2-en-1-yl]methyl]-1,5,12,19-tetramethyl-2-methylidene-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid?

(5R,8S,11R,12S,15S,18S,19S,22R)-18-[(1E,3E,5S,6S)-6-acetyloxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-15-[4-(diaminomethylideneamino)butyl]-8-[[(1S,4R)-4-hydroxycyclohex-2-en-1-yl]methyl]-1,5,12,19-tetramethyl-2-methylidene-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid has a molecular weight of 1091.27 g/mol, XLogP of 0.60, 16 rotatable bonds, 11 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,8S,11R,12S,15S,18S,19S,22R)-18-[(1E,3E,5S,6S)-6-acetyloxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-15-[4-(diaminomethylideneamino)butyl]-8-[[(1S,4R)-4-hydroxycyclohex-2-en-1-yl]methyl]-1,5,12,19-tetramethyl-2-methylidene-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid is sourced from PubChem (CID 146684743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).