[4-[[(3R,9R,12S,15S,18S,21S,24S,27S,30S,33S)-18-(2-amino-2-oxoethyl)-15-benzyl-9,27,30-tris[3-(diaminomethylideneamino)propyl]-12-(naphthalen-2-ylmethyl)-2,8,11,14,17,20,23,26,29,32-decaoxo-21-propan-2-yl-1,7,10,13,16,19,22,25,28,31-decazatricyclo[31.3.0.03,7]hexatriacontan-24-yl]methyl]phenyl] dihydrogen phosphate

C68H95N20O15P — CID 163409104

About [4-[[(3R,9R,12S,15S,18S,21S,24S,27S,30S,33S)-18-(2-amino-2-oxoethyl)-15-benzyl-9,27,30-tris[3-(diaminomethylideneamino)propyl]-12-(naphthalen-2-ylmethyl)-2,8,11,14,17,20,23,26,29,32-decaoxo-21-propan-2-yl-1,7,10,13,16,19,22,25,28,31-decazatricyclo[31.3.0.03,7]hexatriacontan-24-yl]methyl]phenyl] dihydrogen phosphate

[4-[[(3R,9R,12S,15S,18S,21S,24S,27S,30S,33S)-18-(2-amino-2-oxoethyl)-15-benzyl-9,27,30-tris[3-(diaminomethylideneamino)propyl]-12-(naphthalen-2-ylmethyl)-2,8,11,14,17,20,23,26,29,32-decaoxo-21-propan-2-yl-1,7,10,13,16,19,22,25,28,31-decazatricyclo[31.3.0.03,7]hexatriacontan-24-yl]methyl]phenyl] dihydrogen phosphate (PubChem CID 163409104) has the molecular formula C68H95N20O15P and a molecular weight of 1463.61 g/mol. Its IUPAC name is [4-[[(3R,9R,12S,15S,18S,21S,24S,27S,30S,33S)-18-(2-amino-2-oxoethyl)-15-benzyl-9,27,30-tris[3-(diaminomethylideneamino)propyl]-12-(naphthalen-2-ylmethyl)-2,8,11,14,17,20,23,26,29,32-decaoxo-21-propan-2-yl-1,7,10,13,16,19,22,25,28,31-decazatricyclo[31.3.0.03,7]hexatriacontan-24-yl]methyl]phenyl] dihydrogen phosphate.

Molecular Properties

• Compound Name: [4-[[(3R,9R,12S,15S,18S,21S,24S,27S,30S,33S)-18-(2-amino-2-oxoethyl)-15-benzyl-9,27,30-tris[3-(diaminomethylideneamino)propyl]-12-(naphthalen-2-ylmethyl)-2,8,11,14,17,20,23,26,29,32-decaoxo-21-propan-2-yl-1,7,10,13,16,19,22,25,28,31-decazatricyclo[31.3.0.03,7]hexatriacontan-24-yl]methyl]phenyl] dihydrogen phosphate
• PubChem CID: 163409104
• Molecular Formula: C68H95N20O15P
• Molecular Weight: 1463.61 g/mol
• Exact Mass: 1462.70
• IUPAC Name: [4-[[(3R,9R,12S,15S,18S,21S,24S,27S,30S,33S)-18-(2-amino-2-oxoethyl)-15-benzyl-9,27,30-tris[3-(diaminomethylideneamino)propyl]-12-(naphthalen-2-ylmethyl)-2,8,11,14,17,20,23,26,29,32-decaoxo-21-propan-2-yl-1,7,10,13,16,19,22,25,28,31-decazatricyclo[31.3.0.03,7]hexatriacontan-24-yl]methyl]phenyl] dihydrogen phosphate
• SMILES: CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(OP(=O)(O)O)cc2)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC1=O
• InChI: InChI=1S/C68H95N20O15P/c1-38(2)55-63(97)85-51(37-54(69)89)60(94)83-48(34-39-13-4-3-5-14-39)59(93)84-50(36-41-22-25-42-15-6-7-16-43(42)33-41)58(92)81-47(19-10-30-78-68(74)75)64(98)88-32-12-21-53(88)65(99)87-31-11-20-52(87)62(96)80-46(18-9-29-77-67(72)73)56(90)79-45(17-8-28-76-66(70)71)57(91)82-49(61(95)86-55)35-40-23-26-44(27-24-40)103-104(100,101)102/h3-7,13-16,22-27,33,38,45-53,55H,8-12,17-21,28-32,34-37H2,1-2H3,(H2,69,89)(H,79,90)(H,80,96)(H,81,92)(H,82,91)(H,83,94)(H,84,93)(H,85,97)(H,86,95)(H4,70,71,76)(H4,72,73,77)(H4,74,75,78)(H2,100,101,102)/t45-,46-,47+,48-,49-,50-,51-,52-,53+,55-/m0/s1
• InChIKey: FTRJIKZGFXAUCW-DBPHFMMRSA-N
• XLogP: -3.09
• TPSA: 576.47 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 16
• Rotatable Bonds: 23
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1463.61
LogP ≤ 5	-3.09
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	16

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': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[[(3R,9R,12S,15S,18S,21S,24S,27S,30S,33S)-18-(2-amino-2-oxoethyl)-15-benzyl-9,27,30-tris[3-(diaminomethylideneamino)propyl]-12-(naphthalen-2-ylmethyl)-2,8,11,14,17,20,23,26,29,32-decaoxo-21-propan-2-yl-1,7,10,13,16,19,22,25,28,31-decazatricyclo[31.3.0.03,7]hexatriacontan-24-yl]methyl]phenyl] dihydrogen phosphate?

The IUPAC name of [4-[[(3R,9R,12S,15S,18S,21S,24S,27S,30S,33S)-18-(2-amino-2-oxoethyl)-15-benzyl-9,27,30-tris[3-(diaminomethylideneamino)propyl]-12-(naphthalen-2-ylmethyl)-2,8,11,14,17,20,23,26,29,32-decaoxo-21-propan-2-yl-1,7,10,13,16,19,22,25,28,31-decazatricyclo[31.3.0.03,7]hexatriacontan-24-yl]methyl]phenyl] dihydrogen phosphate (CID 163409104) is [4-[[(3R,9R,12S,15S,18S,21S,24S,27S,30S,33S)-18-(2-amino-2-oxoethyl)-15-benzyl-9,27,30-tris[3-(diaminomethylideneamino)propyl]-12-(naphthalen-2-ylmethyl)-2,8,11,14,17,20,23,26,29,32-decaoxo-21-propan-2-yl-1,7,10,13,16,19,22,25,28,31-decazatricyclo[31.3.0.03,7]hexatriacontan-24-yl]methyl]phenyl] dihydrogen phosphate.

What is the SMILES notation for [4-[[(3R,9R,12S,15S,18S,21S,24S,27S,30S,33S)-18-(2-amino-2-oxoethyl)-15-benzyl-9,27,30-tris[3-(diaminomethylideneamino)propyl]-12-(naphthalen-2-ylmethyl)-2,8,11,14,17,20,23,26,29,32-decaoxo-21-propan-2-yl-1,7,10,13,16,19,22,25,28,31-decazatricyclo[31.3.0.03,7]hexatriacontan-24-yl]methyl]phenyl] dihydrogen phosphate?

The canonical SMILES for [4-[[(3R,9R,12S,15S,18S,21S,24S,27S,30S,33S)-18-(2-amino-2-oxoethyl)-15-benzyl-9,27,30-tris[3-(diaminomethylideneamino)propyl]-12-(naphthalen-2-ylmethyl)-2,8,11,14,17,20,23,26,29,32-decaoxo-21-propan-2-yl-1,7,10,13,16,19,22,25,28,31-decazatricyclo[31.3.0.03,7]hexatriacontan-24-yl]methyl]phenyl] dihydrogen phosphate is CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(OP(=O)(O)O)cc2)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC1=O.

What is the InChIKey of [4-[[(3R,9R,12S,15S,18S,21S,24S,27S,30S,33S)-18-(2-amino-2-oxoethyl)-15-benzyl-9,27,30-tris[3-(diaminomethylideneamino)propyl]-12-(naphthalen-2-ylmethyl)-2,8,11,14,17,20,23,26,29,32-decaoxo-21-propan-2-yl-1,7,10,13,16,19,22,25,28,31-decazatricyclo[31.3.0.03,7]hexatriacontan-24-yl]methyl]phenyl] dihydrogen phosphate?

The InChIKey is FTRJIKZGFXAUCW-DBPHFMMRSA-N. The full InChI is InChI=1S/C68H95N20O15P/c1-38(2)55-63(97)85-51(37-54(69)89)60(94)83-48(34-39-13-4-3-5-14-39)59(93)84-50(36-41-22-25-42-15-6-7-16-43(42)33-41)58(92)81-47(19-10-30-78-68(74)75)64(98)88-32-12-21-53(88)65(99)87-31-11-20-52(87)62(96)80-46(18-9-29-77-67(72)73)56(90)79-45(17-8-28-76-66(70)71)57(91)82-49(61(95)86-55)35-40-23-26-44(27-24-40)103-104(100,101)102/h3-7,13-16,22-27,33,38,45-53,55H,8-12,17-21,28-32,34-37H2,1-2H3,(H2,69,89)(H,79,90)(H,80,96)(H,81,92)(H,82,91)(H,83,94)(H,84,93)(H,85,97)(H,86,95)(H4,70,71,76)(H4,72,73,77)(H4,74,75,78)(H2,100,101,102)/t45-,46-,47+,48-,49-,50-,51-,52-,53+,55-/m0/s1.

What are the key properties of [4-[[(3R,9R,12S,15S,18S,21S,24S,27S,30S,33S)-18-(2-amino-2-oxoethyl)-15-benzyl-9,27,30-tris[3-(diaminomethylideneamino)propyl]-12-(naphthalen-2-ylmethyl)-2,8,11,14,17,20,23,26,29,32-decaoxo-21-propan-2-yl-1,7,10,13,16,19,22,25,28,31-decazatricyclo[31.3.0.03,7]hexatriacontan-24-yl]methyl]phenyl] dihydrogen phosphate?

[4-[[(3R,9R,12S,15S,18S,21S,24S,27S,30S,33S)-18-(2-amino-2-oxoethyl)-15-benzyl-9,27,30-tris[3-(diaminomethylideneamino)propyl]-12-(naphthalen-2-ylmethyl)-2,8,11,14,17,20,23,26,29,32-decaoxo-21-propan-2-yl-1,7,10,13,16,19,22,25,28,31-decazatricyclo[31.3.0.03,7]hexatriacontan-24-yl]methyl]phenyl] dihydrogen phosphate has a molecular weight of 1463.61 g/mol, XLogP of -3.09, 23 rotatable bonds, 17 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(3R,9R,12S,15S,18S,21S,24S,27S,30S,33S)-18-(2-amino-2-oxoethyl)-15-benzyl-9,27,30-tris[3-(diaminomethylideneamino)propyl]-12-(naphthalen-2-ylmethyl)-2,8,11,14,17,20,23,26,29,32-decaoxo-21-propan-2-yl-1,7,10,13,16,19,22,25,28,31-decazatricyclo[31.3.0.03,7]hexatriacontan-24-yl]methyl]phenyl] dihydrogen phosphate is sourced from PubChem (CID 163409104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).