benzyl 3-[(4S,7S,10S,13S,19R,22S,25R,28R)-10-(3-amino-3-oxopropyl)-4-[(2S)-butan-2-yl]-25-[(1R)-1-hydroxyethyl]-7-[(4-hydroxyphenyl)methyl]-19-methyl-3,6,9,12,18,21,24,27-octaoxo-28-(phenylmethoxycarbonylamino)-2-oxa-5,8,11,17,20,23,26-heptazatricyclo[28.2.2.013,17]tetratriaconta-1(33),30(34),31-trien-22-yl]propanoate

C61H75N9O16 — CID 102224519

About benzyl 3-[(4S,7S,10S,13S,19R,22S,25R,28R)-10-(3-amino-3-oxopropyl)-4-[(2S)-butan-2-yl]-25-[(1R)-1-hydroxyethyl]-7-[(4-hydroxyphenyl)methyl]-19-methyl-3,6,9,12,18,21,24,27-octaoxo-28-(phenylmethoxycarbonylamino)-2-oxa-5,8,11,17,20,23,26-heptazatricyclo[28.2.2.013,17]tetratriaconta-1(33),30(34),31-trien-22-yl]propanoate

benzyl 3-[(4S,7S,10S,13S,19R,22S,25R,28R)-10-(3-amino-3-oxopropyl)-4-[(2S)-butan-2-yl]-25-[(1R)-1-hydroxyethyl]-7-[(4-hydroxyphenyl)methyl]-19-methyl-3,6,9,12,18,21,24,27-octaoxo-28-(phenylmethoxycarbonylamino)-2-oxa-5,8,11,17,20,23,26-heptazatricyclo[28.2.2.013,17]tetratriaconta-1(33),30(34),31-trien-22-yl]propanoate (PubChem CID 102224519) has the molecular formula C61H75N9O16 and a molecular weight of 1190.32 g/mol. Its IUPAC name is benzyl 3-[(4S,7S,10S,13S,19R,22S,25R,28R)-10-(3-amino-3-oxopropyl)-4-[(2S)-butan-2-yl]-25-[(1R)-1-hydroxyethyl]-7-[(4-hydroxyphenyl)methyl]-19-methyl-3,6,9,12,18,21,24,27-octaoxo-28-(phenylmethoxycarbonylamino)-2-oxa-5,8,11,17,20,23,26-heptazatricyclo[28.2.2.013,17]tetratriaconta-1(33),30(34),31-trien-22-yl]propanoate.

Molecular Properties

• Compound Name: benzyl 3-[(4S,7S,10S,13S,19R,22S,25R,28R)-10-(3-amino-3-oxopropyl)-4-[(2S)-butan-2-yl]-25-[(1R)-1-hydroxyethyl]-7-[(4-hydroxyphenyl)methyl]-19-methyl-3,6,9,12,18,21,24,27-octaoxo-28-(phenylmethoxycarbonylamino)-2-oxa-5,8,11,17,20,23,26-heptazatricyclo[28.2.2.013,17]tetratriaconta-1(33),30(34),31-trien-22-yl]propanoate
• PubChem CID: 102224519
• Molecular Formula: C61H75N9O16
• Molecular Weight: 1190.32 g/mol
• Exact Mass: 1189.53
• IUPAC Name: benzyl 3-[(4S,7S,10S,13S,19R,22S,25R,28R)-10-(3-amino-3-oxopropyl)-4-[(2S)-butan-2-yl]-25-[(1R)-1-hydroxyethyl]-7-[(4-hydroxyphenyl)methyl]-19-methyl-3,6,9,12,18,21,24,27-octaoxo-28-(phenylmethoxycarbonylamino)-2-oxa-5,8,11,17,20,23,26-heptazatricyclo[28.2.2.013,17]tetratriaconta-1(33),30(34),31-trien-22-yl]propanoate
• SMILES: CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](C)NC(=O)[C@H](CCC(=O)OCc2ccccc2)NC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@H](NC(=O)OCc2ccccc2)Cc2ccc(cc2)OC1=O
• InChI: InChI=1S/C61H75N9O16/c1-5-35(2)51-60(82)86-43-24-20-39(21-25-43)32-47(67-61(83)85-34-41-15-10-7-11-16-41)56(78)69-52(37(4)71)58(80)65-45(27-29-50(74)84-33-40-13-8-6-9-14-40)53(75)63-36(3)59(81)70-30-12-17-48(70)57(79)64-44(26-28-49(62)73)54(76)66-46(55(77)68-51)31-38-18-22-42(72)23-19-38/h6-11,13-16,18-25,35-37,44-48,51-52,71-72H,5,12,17,26-34H2,1-4H3,(H2,62,73)(H,63,75)(H,64,79)(H,65,80)(H,66,76)(H,67,83)(H,68,77)(H,69,78)/t35-,36+,37+,44-,45-,46-,47+,48-,51-,52+/m0/s1
• InChIKey: HTOXJFMFLHVXQM-LZHSQDLXSA-N
• XLogP: 1.53
• TPSA: 369.39 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 16
• Rotatable Bonds: 16
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1190.32
LogP ≤ 5	1.53
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[(4S,7S,10S,13S,19R,22S,25R,28R)-10-(3-amino-3-oxopropyl)-4-[(2S)-butan-2-yl]-25-[(1R)-1-hydroxyethyl]-7-[(4-hydroxyphenyl)methyl]-19-methyl-3,6,9,12,18,21,24,27-octaoxo-28-(phenylmethoxycarbonylamino)-2-oxa-5,8,11,17,20,23,26-heptazatricyclo[28.2.2.013,17]tetratriaconta-1(33),30(34),31-trien-22-yl]propanoate?

The IUPAC name of benzyl 3-[(4S,7S,10S,13S,19R,22S,25R,28R)-10-(3-amino-3-oxopropyl)-4-[(2S)-butan-2-yl]-25-[(1R)-1-hydroxyethyl]-7-[(4-hydroxyphenyl)methyl]-19-methyl-3,6,9,12,18,21,24,27-octaoxo-28-(phenylmethoxycarbonylamino)-2-oxa-5,8,11,17,20,23,26-heptazatricyclo[28.2.2.013,17]tetratriaconta-1(33),30(34),31-trien-22-yl]propanoate (CID 102224519) is benzyl 3-[(4S,7S,10S,13S,19R,22S,25R,28R)-10-(3-amino-3-oxopropyl)-4-[(2S)-butan-2-yl]-25-[(1R)-1-hydroxyethyl]-7-[(4-hydroxyphenyl)methyl]-19-methyl-3,6,9,12,18,21,24,27-octaoxo-28-(phenylmethoxycarbonylamino)-2-oxa-5,8,11,17,20,23,26-heptazatricyclo[28.2.2.013,17]tetratriaconta-1(33),30(34),31-trien-22-yl]propanoate.

What is the SMILES notation for benzyl 3-[(4S,7S,10S,13S,19R,22S,25R,28R)-10-(3-amino-3-oxopropyl)-4-[(2S)-butan-2-yl]-25-[(1R)-1-hydroxyethyl]-7-[(4-hydroxyphenyl)methyl]-19-methyl-3,6,9,12,18,21,24,27-octaoxo-28-(phenylmethoxycarbonylamino)-2-oxa-5,8,11,17,20,23,26-heptazatricyclo[28.2.2.013,17]tetratriaconta-1(33),30(34),31-trien-22-yl]propanoate?

The canonical SMILES for benzyl 3-[(4S,7S,10S,13S,19R,22S,25R,28R)-10-(3-amino-3-oxopropyl)-4-[(2S)-butan-2-yl]-25-[(1R)-1-hydroxyethyl]-7-[(4-hydroxyphenyl)methyl]-19-methyl-3,6,9,12,18,21,24,27-octaoxo-28-(phenylmethoxycarbonylamino)-2-oxa-5,8,11,17,20,23,26-heptazatricyclo[28.2.2.013,17]tetratriaconta-1(33),30(34),31-trien-22-yl]propanoate is CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](C)NC(=O)[C@H](CCC(=O)OCc2ccccc2)NC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@H](NC(=O)OCc2ccccc2)Cc2ccc(cc2)OC1=O.

What is the InChIKey of benzyl 3-[(4S,7S,10S,13S,19R,22S,25R,28R)-10-(3-amino-3-oxopropyl)-4-[(2S)-butan-2-yl]-25-[(1R)-1-hydroxyethyl]-7-[(4-hydroxyphenyl)methyl]-19-methyl-3,6,9,12,18,21,24,27-octaoxo-28-(phenylmethoxycarbonylamino)-2-oxa-5,8,11,17,20,23,26-heptazatricyclo[28.2.2.013,17]tetratriaconta-1(33),30(34),31-trien-22-yl]propanoate?

The InChIKey is HTOXJFMFLHVXQM-LZHSQDLXSA-N. The full InChI is InChI=1S/C61H75N9O16/c1-5-35(2)51-60(82)86-43-24-20-39(21-25-43)32-47(67-61(83)85-34-41-15-10-7-11-16-41)56(78)69-52(37(4)71)58(80)65-45(27-29-50(74)84-33-40-13-8-6-9-14-40)53(75)63-36(3)59(81)70-30-12-17-48(70)57(79)64-44(26-28-49(62)73)54(76)66-46(55(77)68-51)31-38-18-22-42(72)23-19-38/h6-11,13-16,18-25,35-37,44-48,51-52,71-72H,5,12,17,26-34H2,1-4H3,(H2,62,73)(H,63,75)(H,64,79)(H,65,80)(H,66,76)(H,67,83)(H,68,77)(H,69,78)/t35-,36+,37+,44-,45-,46-,47+,48-,51-,52+/m0/s1.

What are the key properties of benzyl 3-[(4S,7S,10S,13S,19R,22S,25R,28R)-10-(3-amino-3-oxopropyl)-4-[(2S)-butan-2-yl]-25-[(1R)-1-hydroxyethyl]-7-[(4-hydroxyphenyl)methyl]-19-methyl-3,6,9,12,18,21,24,27-octaoxo-28-(phenylmethoxycarbonylamino)-2-oxa-5,8,11,17,20,23,26-heptazatricyclo[28.2.2.013,17]tetratriaconta-1(33),30(34),31-trien-22-yl]propanoate?

benzyl 3-[(4S,7S,10S,13S,19R,22S,25R,28R)-10-(3-amino-3-oxopropyl)-4-[(2S)-butan-2-yl]-25-[(1R)-1-hydroxyethyl]-7-[(4-hydroxyphenyl)methyl]-19-methyl-3,6,9,12,18,21,24,27-octaoxo-28-(phenylmethoxycarbonylamino)-2-oxa-5,8,11,17,20,23,26-heptazatricyclo[28.2.2.013,17]tetratriaconta-1(33),30(34),31-trien-22-yl]propanoate has a molecular weight of 1190.32 g/mol, XLogP of 1.53, 16 rotatable bonds, 10 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 3-[(4S,7S,10S,13S,19R,22S,25R,28R)-10-(3-amino-3-oxopropyl)-4-[(2S)-butan-2-yl]-25-[(1R)-1-hydroxyethyl]-7-[(4-hydroxyphenyl)methyl]-19-methyl-3,6,9,12,18,21,24,27-octaoxo-28-(phenylmethoxycarbonylamino)-2-oxa-5,8,11,17,20,23,26-heptazatricyclo[28.2.2.013,17]tetratriaconta-1(33),30(34),31-trien-22-yl]propanoate is sourced from PubChem (CID 102224519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).