[(3S,6R,9S,12S,15R,18S,19S)-9-benzyl-15-[(2S)-butan-2-yl]-18-[[(2R,3R)-3-hydroxy-2,4-dimethylpentanoyl]amino]-6-[(1R)-1-hydroxyethyl]-12-(4-methoxyphenyl)-10,19-dimethyl-2,5,8,11,14,17-hexaoxo-1-oxa-4,7,10,13,16-pentazacyclononadec-3-yl]methyl 2-[[(2E,4E)-4-methylhexa-2,4-dienoyl]amino]acetate

C52H73N7O14 — CID 163006679

About [(3S,6R,9S,12S,15R,18S,19S)-9-benzyl-15-[(2S)-butan-2-yl]-18-[[(2R,3R)-3-hydroxy-2,4-dimethylpentanoyl]amino]-6-[(1R)-1-hydroxyethyl]-12-(4-methoxyphenyl)-10,19-dimethyl-2,5,8,11,14,17-hexaoxo-1-oxa-4,7,10,13,16-pentazacyclononadec-3-yl]methyl 2-[[(2E,4E)-4-methylhexa-2,4-dienoyl]amino]acetate

[(3S,6R,9S,12S,15R,18S,19S)-9-benzyl-15-[(2S)-butan-2-yl]-18-[[(2R,3R)-3-hydroxy-2,4-dimethylpentanoyl]amino]-6-[(1R)-1-hydroxyethyl]-12-(4-methoxyphenyl)-10,19-dimethyl-2,5,8,11,14,17-hexaoxo-1-oxa-4,7,10,13,16-pentazacyclononadec-3-yl]methyl 2-[[(2E,4E)-4-methylhexa-2,4-dienoyl]amino]acetate (PubChem CID 163006679) has the molecular formula C52H73N7O14 and a molecular weight of 1020.19 g/mol. Its IUPAC name is [(3S,6R,9S,12S,15R,18S,19S)-9-benzyl-15-[(2S)-butan-2-yl]-18-[[(2R,3R)-3-hydroxy-2,4-dimethylpentanoyl]amino]-6-[(1R)-1-hydroxyethyl]-12-(4-methoxyphenyl)-10,19-dimethyl-2,5,8,11,14,17-hexaoxo-1-oxa-4,7,10,13,16-pentazacyclononadec-3-yl]methyl 2-[[(2E,4E)-4-methylhexa-2,4-dienoyl]amino]acetate.

Molecular Properties

• Compound Name: [(3S,6R,9S,12S,15R,18S,19S)-9-benzyl-15-[(2S)-butan-2-yl]-18-[[(2R,3R)-3-hydroxy-2,4-dimethylpentanoyl]amino]-6-[(1R)-1-hydroxyethyl]-12-(4-methoxyphenyl)-10,19-dimethyl-2,5,8,11,14,17-hexaoxo-1-oxa-4,7,10,13,16-pentazacyclononadec-3-yl]methyl 2-[[(2E,4E)-4-methylhexa-2,4-dienoyl]amino]acetate
• PubChem CID: 163006679
• Molecular Formula: C52H73N7O14
• Molecular Weight: 1020.19 g/mol
• Exact Mass: 1019.52
• IUPAC Name: [(3S,6R,9S,12S,15R,18S,19S)-9-benzyl-15-[(2S)-butan-2-yl]-18-[[(2R,3R)-3-hydroxy-2,4-dimethylpentanoyl]amino]-6-[(1R)-1-hydroxyethyl]-12-(4-methoxyphenyl)-10,19-dimethyl-2,5,8,11,14,17-hexaoxo-1-oxa-4,7,10,13,16-pentazacyclononadec-3-yl]methyl 2-[[(2E,4E)-4-methylhexa-2,4-dienoyl]amino]acetate
• SMILES: C/C=C(C)/C=C/C(=O)NCC(=O)OC[C@@H]1NC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](c2ccc(OC)cc2)NC(=O)[C@@H]([C@@H](C)CC)NC(=O)[C@@H](NC(=O)[C@H](C)[C@H](O)C(C)C)[C@H](C)OC1=O
• InChI: InChI=1S/C52H73N7O14/c1-12-29(5)19-24-39(61)53-26-40(62)72-27-37-52(70)73-33(9)43(57-46(64)31(7)45(63)28(3)4)50(68)55-41(30(6)13-2)48(66)58-44(35-20-22-36(71-11)23-21-35)51(69)59(10)38(25-34-17-15-14-16-18-34)47(65)56-42(32(8)60)49(67)54-37/h12,14-24,28,30-33,37-38,41-45,60,63H,13,25-27H2,1-11H3,(H,53,61)(H,54,67)(H,55,68)(H,56,65)(H,57,64)(H,58,66)/b24-19+,29-12+/t30-,31+,32+,33-,37-,38-,41+,42+,43-,44-,45+/m0/s1
• InChIKey: HVTYOEKGTBJUJS-KJEWTUEUSA-N
• XLogP: 1.07
• TPSA: 297.20 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 14
• Rotatable Bonds: 17
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1020.19
LogP ≤ 5	1.07
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3S,6R,9S,12S,15R,18S,19S)-9-benzyl-15-[(2S)-butan-2-yl]-18-[[(2R,3R)-3-hydroxy-2,4-dimethylpentanoyl]amino]-6-[(1R)-1-hydroxyethyl]-12-(4-methoxyphenyl)-10,19-dimethyl-2,5,8,11,14,17-hexaoxo-1-oxa-4,7,10,13,16-pentazacyclononadec-3-yl]methyl 2-[[(2E,4E)-4-methylhexa-2,4-dienoyl]amino]acetate?

The IUPAC name of [(3S,6R,9S,12S,15R,18S,19S)-9-benzyl-15-[(2S)-butan-2-yl]-18-[[(2R,3R)-3-hydroxy-2,4-dimethylpentanoyl]amino]-6-[(1R)-1-hydroxyethyl]-12-(4-methoxyphenyl)-10,19-dimethyl-2,5,8,11,14,17-hexaoxo-1-oxa-4,7,10,13,16-pentazacyclononadec-3-yl]methyl 2-[[(2E,4E)-4-methylhexa-2,4-dienoyl]amino]acetate (CID 163006679) is [(3S,6R,9S,12S,15R,18S,19S)-9-benzyl-15-[(2S)-butan-2-yl]-18-[[(2R,3R)-3-hydroxy-2,4-dimethylpentanoyl]amino]-6-[(1R)-1-hydroxyethyl]-12-(4-methoxyphenyl)-10,19-dimethyl-2,5,8,11,14,17-hexaoxo-1-oxa-4,7,10,13,16-pentazacyclononadec-3-yl]methyl 2-[[(2E,4E)-4-methylhexa-2,4-dienoyl]amino]acetate.

What is the SMILES notation for [(3S,6R,9S,12S,15R,18S,19S)-9-benzyl-15-[(2S)-butan-2-yl]-18-[[(2R,3R)-3-hydroxy-2,4-dimethylpentanoyl]amino]-6-[(1R)-1-hydroxyethyl]-12-(4-methoxyphenyl)-10,19-dimethyl-2,5,8,11,14,17-hexaoxo-1-oxa-4,7,10,13,16-pentazacyclononadec-3-yl]methyl 2-[[(2E,4E)-4-methylhexa-2,4-dienoyl]amino]acetate?

The canonical SMILES for [(3S,6R,9S,12S,15R,18S,19S)-9-benzyl-15-[(2S)-butan-2-yl]-18-[[(2R,3R)-3-hydroxy-2,4-dimethylpentanoyl]amino]-6-[(1R)-1-hydroxyethyl]-12-(4-methoxyphenyl)-10,19-dimethyl-2,5,8,11,14,17-hexaoxo-1-oxa-4,7,10,13,16-pentazacyclononadec-3-yl]methyl 2-[[(2E,4E)-4-methylhexa-2,4-dienoyl]amino]acetate is C/C=C(C)/C=C/C(=O)NCC(=O)OC[C@@H]1NC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](c2ccc(OC)cc2)NC(=O)[C@@H]([C@@H](C)CC)NC(=O)[C@@H](NC(=O)[C@H](C)[C@H](O)C(C)C)[C@H](C)OC1=O.

What is the InChIKey of [(3S,6R,9S,12S,15R,18S,19S)-9-benzyl-15-[(2S)-butan-2-yl]-18-[[(2R,3R)-3-hydroxy-2,4-dimethylpentanoyl]amino]-6-[(1R)-1-hydroxyethyl]-12-(4-methoxyphenyl)-10,19-dimethyl-2,5,8,11,14,17-hexaoxo-1-oxa-4,7,10,13,16-pentazacyclononadec-3-yl]methyl 2-[[(2E,4E)-4-methylhexa-2,4-dienoyl]amino]acetate?

The InChIKey is HVTYOEKGTBJUJS-KJEWTUEUSA-N. The full InChI is InChI=1S/C52H73N7O14/c1-12-29(5)19-24-39(61)53-26-40(62)72-27-37-52(70)73-33(9)43(57-46(64)31(7)45(63)28(3)4)50(68)55-41(30(6)13-2)48(66)58-44(35-20-22-36(71-11)23-21-35)51(69)59(10)38(25-34-17-15-14-16-18-34)47(65)56-42(32(8)60)49(67)54-37/h12,14-24,28,30-33,37-38,41-45,60,63H,13,25-27H2,1-11H3,(H,53,61)(H,54,67)(H,55,68)(H,56,65)(H,57,64)(H,58,66)/b24-19+,29-12+/t30-,31+,32+,33-,37-,38-,41+,42+,43-,44-,45+/m0/s1.

What are the key properties of [(3S,6R,9S,12S,15R,18S,19S)-9-benzyl-15-[(2S)-butan-2-yl]-18-[[(2R,3R)-3-hydroxy-2,4-dimethylpentanoyl]amino]-6-[(1R)-1-hydroxyethyl]-12-(4-methoxyphenyl)-10,19-dimethyl-2,5,8,11,14,17-hexaoxo-1-oxa-4,7,10,13,16-pentazacyclononadec-3-yl]methyl 2-[[(2E,4E)-4-methylhexa-2,4-dienoyl]amino]acetate?

[(3S,6R,9S,12S,15R,18S,19S)-9-benzyl-15-[(2S)-butan-2-yl]-18-[[(2R,3R)-3-hydroxy-2,4-dimethylpentanoyl]amino]-6-[(1R)-1-hydroxyethyl]-12-(4-methoxyphenyl)-10,19-dimethyl-2,5,8,11,14,17-hexaoxo-1-oxa-4,7,10,13,16-pentazacyclononadec-3-yl]methyl 2-[[(2E,4E)-4-methylhexa-2,4-dienoyl]amino]acetate has a molecular weight of 1020.19 g/mol, XLogP of 1.07, 17 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,6R,9S,12S,15R,18S,19S)-9-benzyl-15-[(2S)-butan-2-yl]-18-[[(2R,3R)-3-hydroxy-2,4-dimethylpentanoyl]amino]-6-[(1R)-1-hydroxyethyl]-12-(4-methoxyphenyl)-10,19-dimethyl-2,5,8,11,14,17-hexaoxo-1-oxa-4,7,10,13,16-pentazacyclononadec-3-yl]methyl 2-[[(2E,4E)-4-methylhexa-2,4-dienoyl]amino]acetate is sourced from PubChem (CID 163006679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).