6-aminohexyl methyl hydrogen phosphate;(9S)-9,13-bis[6-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexanoylamino]-N-(3-methoxypropyl)-8-oxotridecanamide;(2,3,4,5,6-pentafluorophenyl) (9S)-9,13-bis[6-[5-acetyloxy-6-(acetyloxymethyl)-3,4-dimethyloxan-2-yl]oxyhexanoylamino]-8-oxotridecanoate

C105H178F5N6O36P — CID 157425475

About 6-aminohexyl methyl hydrogen phosphate;(9S)-9,13-bis[6-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexanoylamino]-N-(3-methoxypropyl)-8-oxotridecanamide;(2,3,4,5,6-pentafluorophenyl) (9S)-9,13-bis[6-[5-acetyloxy-6-(acetyloxymethyl)-3,4-dimethyloxan-2-yl]oxyhexanoylamino]-8-oxotridecanoate

6-aminohexyl methyl hydrogen phosphate;(9S)-9,13-bis[6-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexanoylamino]-N-(3-methoxypropyl)-8-oxotridecanamide;(2,3,4,5,6-pentafluorophenyl) (9S)-9,13-bis[6-[5-acetyloxy-6-(acetyloxymethyl)-3,4-dimethyloxan-2-yl]oxyhexanoylamino]-8-oxotridecanoate (PubChem CID 157425475) has the molecular formula C105H178F5N6O36P and a molecular weight of 2226.55 g/mol. Its IUPAC name is 6-aminohexyl methyl hydrogen phosphate;(9S)-9,13-bis[6-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexanoylamino]-N-(3-methoxypropyl)-8-oxotridecanamide;(2,3,4,5,6-pentafluorophenyl) (9S)-9,13-bis[6-[5-acetyloxy-6-(acetyloxymethyl)-3,4-dimethyloxan-2-yl]oxyhexanoylamino]-8-oxotridecanoate.

Molecular Properties

• Compound Name: 6-aminohexyl methyl hydrogen phosphate;(9S)-9,13-bis[6-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexanoylamino]-N-(3-methoxypropyl)-8-oxotridecanamide;(2,3,4,5,6-pentafluorophenyl) (9S)-9,13-bis[6-[5-acetyloxy-6-(acetyloxymethyl)-3,4-dimethyloxan-2-yl]oxyhexanoylamino]-8-oxotridecanoate
• PubChem CID: 157425475
• Molecular Formula: C105H178F5N6O36P
• Molecular Weight: 2226.55 g/mol
• Exact Mass: 2225.19
• IUPAC Name: 6-aminohexyl methyl hydrogen phosphate;(9S)-9,13-bis[6-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexanoylamino]-N-(3-methoxypropyl)-8-oxotridecanamide;(2,3,4,5,6-pentafluorophenyl) (9S)-9,13-bis[6-[5-acetyloxy-6-(acetyloxymethyl)-3,4-dimethyloxan-2-yl]oxyhexanoylamino]-8-oxotridecanoate
• SMILES: CC(=O)OCC1OC(OCCCCCC(=O)NCCCC[C@H](NC(=O)CCCCCOC2OC(COC(C)=O)C(OC(C)=O)C(C)C2C)C(=O)CCCCCCC(=O)Oc2c(F)c(F)c(F)c(F)c2F)C(C)C(C)C1OC(C)=O.COCCCNC(=O)CCCCCCC(=O)[C@H](CCCCNC(=O)CCCCCOC1OC(CO)C(O)C(O)C1C)NC(=O)CCCCCOC1OC(CO)C(O)C(O)C1C.COP(=O)(O)OCCCCCCN
• InChI: InChI=1S/C55H81F5N2O17.C43H79N3O15.C7H18NO4P/c1-31-33(3)54(77-41(29-73-35(5)63)51(31)75-37(7)65)71-27-19-11-14-23-43(68)61-26-18-17-21-39(40(67)22-13-9-10-16-25-45(70)79-53-49(59)47(57)46(56)48(58)50(53)60)62-44(69)24-15-12-20-28-72-55-34(4)32(2)52(76-38(8)66)42(78-55)30-74-36(6)64;1-29-38(53)40(55)33(27-47)60-42(29)58-25-14-6-10-20-35(50)44-22-13-12-17-31(32(49)18-8-4-5-9-19-36(51)45-23-16-24-57-3)46-37(52)21-11-7-15-26-59-43-30(2)39(54)41(56)34(28-48)61-43;1-11-13(9,10)12-7-5-3-2-4-6-8/h31-34,39,41-42,51-52,54-55H,9-30H2,1-8H3,(H,61,68)(H,62,69);29-31,33-34,38-43,47-48,53-56H,4-28H2,1-3H3,(H,44,50)(H,45,51)(H,46,52);2-8H2,1H3,(H,9,10)/t31?,32?,33?,34?,39-,41?,42?,51?,52?,54?,55?;29?,30?,31-,33?,34?,38?,39?,40?,41?,42?,43?;/m00./s1
• InChIKey: BPXGZDKANQWTFA-IPHGDMCUSA-N
• XLogP: 10.50
• TPSA: 597.37 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 36
• Rotatable Bonds: 77
• Heavy Atoms: 153
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2226.55
LogP ≤ 5	10.50
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-aminohexyl methyl hydrogen phosphate;(9S)-9,13-bis[6-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexanoylamino]-N-(3-methoxypropyl)-8-oxotridecanamide;(2,3,4,5,6-pentafluorophenyl) (9S)-9,13-bis[6-[5-acetyloxy-6-(acetyloxymethyl)-3,4-dimethyloxan-2-yl]oxyhexanoylamino]-8-oxotridecanoate?

The IUPAC name of 6-aminohexyl methyl hydrogen phosphate;(9S)-9,13-bis[6-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexanoylamino]-N-(3-methoxypropyl)-8-oxotridecanamide;(2,3,4,5,6-pentafluorophenyl) (9S)-9,13-bis[6-[5-acetyloxy-6-(acetyloxymethyl)-3,4-dimethyloxan-2-yl]oxyhexanoylamino]-8-oxotridecanoate (CID 157425475) is 6-aminohexyl methyl hydrogen phosphate;(9S)-9,13-bis[6-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexanoylamino]-N-(3-methoxypropyl)-8-oxotridecanamide;(2,3,4,5,6-pentafluorophenyl) (9S)-9,13-bis[6-[5-acetyloxy-6-(acetyloxymethyl)-3,4-dimethyloxan-2-yl]oxyhexanoylamino]-8-oxotridecanoate.

What is the SMILES notation for 6-aminohexyl methyl hydrogen phosphate;(9S)-9,13-bis[6-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexanoylamino]-N-(3-methoxypropyl)-8-oxotridecanamide;(2,3,4,5,6-pentafluorophenyl) (9S)-9,13-bis[6-[5-acetyloxy-6-(acetyloxymethyl)-3,4-dimethyloxan-2-yl]oxyhexanoylamino]-8-oxotridecanoate?

The canonical SMILES for 6-aminohexyl methyl hydrogen phosphate;(9S)-9,13-bis[6-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexanoylamino]-N-(3-methoxypropyl)-8-oxotridecanamide;(2,3,4,5,6-pentafluorophenyl) (9S)-9,13-bis[6-[5-acetyloxy-6-(acetyloxymethyl)-3,4-dimethyloxan-2-yl]oxyhexanoylamino]-8-oxotridecanoate is CC(=O)OCC1OC(OCCCCCC(=O)NCCCC[C@H](NC(=O)CCCCCOC2OC(COC(C)=O)C(OC(C)=O)C(C)C2C)C(=O)CCCCCCC(=O)Oc2c(F)c(F)c(F)c(F)c2F)C(C)C(C)C1OC(C)=O.COCCCNC(=O)CCCCCCC(=O)[C@H](CCCCNC(=O)CCCCCOC1OC(CO)C(O)C(O)C1C)NC(=O)CCCCCOC1OC(CO)C(O)C(O)C1C.COP(=O)(O)OCCCCCCN.

What is the InChIKey of 6-aminohexyl methyl hydrogen phosphate;(9S)-9,13-bis[6-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexanoylamino]-N-(3-methoxypropyl)-8-oxotridecanamide;(2,3,4,5,6-pentafluorophenyl) (9S)-9,13-bis[6-[5-acetyloxy-6-(acetyloxymethyl)-3,4-dimethyloxan-2-yl]oxyhexanoylamino]-8-oxotridecanoate?

The InChIKey is BPXGZDKANQWTFA-IPHGDMCUSA-N. The full InChI is InChI=1S/C55H81F5N2O17.C43H79N3O15.C7H18NO4P/c1-31-33(3)54(77-41(29-73-35(5)63)51(31)75-37(7)65)71-27-19-11-14-23-43(68)61-26-18-17-21-39(40(67)22-13-9-10-16-25-45(70)79-53-49(59)47(57)46(56)48(58)50(53)60)62-44(69)24-15-12-20-28-72-55-34(4)32(2)52(76-38(8)66)42(78-55)30-74-36(6)64;1-29-38(53)40(55)33(27-47)60-42(29)58-25-14-6-10-20-35(50)44-22-13-12-17-31(32(49)18-8-4-5-9-19-36(51)45-23-16-24-57-3)46-37(52)21-11-7-15-26-59-43-30(2)39(54)41(56)34(28-48)61-43;1-11-13(9,10)12-7-5-3-2-4-6-8/h31-34,39,41-42,51-52,54-55H,9-30H2,1-8H3,(H,61,68)(H,62,69);29-31,33-34,38-43,47-48,53-56H,4-28H2,1-3H3,(H,44,50)(H,45,51)(H,46,52);2-8H2,1H3,(H,9,10)/t31?,32?,33?,34?,39-,41?,42?,51?,52?,54?,55?;29?,30?,31-,33?,34?,38?,39?,40?,41?,42?,43?;/m00./s1.

What are the key properties of 6-aminohexyl methyl hydrogen phosphate;(9S)-9,13-bis[6-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexanoylamino]-N-(3-methoxypropyl)-8-oxotridecanamide;(2,3,4,5,6-pentafluorophenyl) (9S)-9,13-bis[6-[5-acetyloxy-6-(acetyloxymethyl)-3,4-dimethyloxan-2-yl]oxyhexanoylamino]-8-oxotridecanoate?

6-aminohexyl methyl hydrogen phosphate;(9S)-9,13-bis[6-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexanoylamino]-N-(3-methoxypropyl)-8-oxotridecanamide;(2,3,4,5,6-pentafluorophenyl) (9S)-9,13-bis[6-[5-acetyloxy-6-(acetyloxymethyl)-3,4-dimethyloxan-2-yl]oxyhexanoylamino]-8-oxotridecanoate has a molecular weight of 2226.55 g/mol, XLogP of 10.50, 77 rotatable bonds, 13 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for 6-aminohexyl methyl hydrogen phosphate;(9S)-9,13-bis[6-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexanoylamino]-N-(3-methoxypropyl)-8-oxotridecanamide;(2,3,4,5,6-pentafluorophenyl) (9S)-9,13-bis[6-[5-acetyloxy-6-(acetyloxymethyl)-3,4-dimethyloxan-2-yl]oxyhexanoylamino]-8-oxotridecanoate is sourced from PubChem (CID 157425475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).