[(2S,4R)-1-[15-[13-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]-14,14-bis[[13-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-12-oxopentadecanoyl]-4-hydroxypyrrolidin-2-yl]methyl methyl phosphate

C83H145NO31P- — CID 167635961

IUPAC[(2S,4R)-1-[15-[13-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]-14,14-bis[[13-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-12-oxopentadecanoyl]-4-hydroxypyrrolidin-2-yl]methyl methyl phosphate
SMILESCOP(=O)([O-])OC[C@@H]1C[C@@H](O)CN1C(=O)CCCCCCCCCCC(=O)CC(COCCC(=O)CCCCCC(=O)CCCCOC1OC(CO)C(O)C(O)C1C)(COCCC(=O)CCCCCC(=O)CCCCOC1OC(CO)C(O)C(O)C1C)COCCC(=O)CCCCCC(=O)CCCCOC1OC(CO)C(O)C(O)C1C
InChIInChI=1S/C83H146NO31P/c1-58-74(97)77(100)70(51-85)113-80(58)109-42-25-22-34-62(88)28-15-11-18-31-65(91)39-45-106-55-83(49-68(94)37-14-9-7-5-6-8-10-21-38-73(96)84-50-69(95)48-61(84)54-112-116(103,104)105-4,56-107-46-40-66(92)32-19-12-16-29-63(89)35-23-26-43-110-81-59(2)75(98)78(101)71(52-86)114-81)57-108-47-41-67(93)33-20-13-17-30-64(90)36-24-27-44-111-82-60(3)76(99)79(102)72(53-87)115-82/h58-61,69-72,74-82,85-87,95,97-102H,5-57H2,1-4H3,(H,103,104)/p-1/t58?,59?,60?,61-,69+,70?,71?,72?,74?,75?,76?,77?,78?,79?,80?,81?,82?,83?/m0/s1
InChIKeyOMBNSWWGOWSHPF-VZASMKEYSA-M
MW1684.02 g/mol
LogP6.20
Rot. Bonds71

About [(2S,4R)-1-[15-[13-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]-14,14-bis[[13-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-12-oxopentadecanoyl]-4-hydroxypyrrolidin-2-yl]methyl methyl phosphate

[(2S,4R)-1-[15-[13-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]-14,14-bis[[13-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-12-oxopentadecanoyl]-4-hydroxypyrrolidin-2-yl]methyl methyl phosphate (PubChem CID 167635961) has the molecular formula C83H145NO31P- and a molecular weight of 1684.02 g/mol. Its IUPAC name is [(2S,4R)-1-[15-[13-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]-14,14-bis[[13-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-12-oxopentadecanoyl]-4-hydroxypyrrolidin-2-yl]methyl methyl phosphate.

Molecular Properties

Compound Name[(2S,4R)-1-[15-[13-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]-14,14-bis[[13-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-12-oxopentadecanoyl]-4-hydroxypyrrolidin-2-yl]methyl methyl phosphate
PubChem CID167635961
Molecular FormulaC83H145NO31P-
Molecular Weight1684.02 g/mol
Exact Mass1682.95
IUPAC Name[(2S,4R)-1-[15-[13-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]-14,14-bis[[13-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-12-oxopentadecanoyl]-4-hydroxypyrrolidin-2-yl]methyl methyl phosphate
SMILESCOP(=O)([O-])OC[C@@H]1C[C@@H](O)CN1C(=O)CCCCCCCCCCC(=O)CC(COCCC(=O)CCCCCC(=O)CCCCOC1OC(CO)C(O)C(O)C1C)(COCCC(=O)CCCCCC(=O)CCCCOC1OC(CO)C(O)C(O)C1C)COCCC(=O)CCCCCC(=O)CCCCOC1OC(CO)C(O)C(O)C1C
InChIInChI=1S/C83H146NO31P/c1-58-74(97)77(100)70(51-85)113-80(58)109-42-25-22-34-62(88)28-15-11-18-31-65(91)39-45-106-55-83(49-68(94)37-14-9-7-5-6-8-10-21-38-73(96)84-50-69(95)48-61(84)54-112-116(103,104)105-4,56-107-46-40-66(92)32-19-12-16-29-63(89)35-23-26-43-110-81-59(2)75(98)78(101)71(52-86)114-81)57-108-47-41-67(93)33-20-13-17-30-64(90)36-24-27-44-111-82-60(3)76(99)79(102)72(53-87)115-82/h58-61,69-72,74-82,85-87,95,97-102H,5-57H2,1-4H3,(H,103,104)/p-1/t58?,59?,60?,61-,69+,70?,71?,72?,74?,75?,76?,77?,78?,79?,80?,81?,82?,83?/m0/s1
InChIKeyOMBNSWWGOWSHPF-VZASMKEYSA-M
XLogP6.20
TPSA483.76 Ų
H-Bond Donors10
H-Bond Acceptors31
Rotatable Bonds71
Heavy Atoms116
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001684.02
LogP ≤ 56.20
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1031

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [(2S,4R)-1-[15-[13-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]-14,14-bis[[13-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-12-oxopentadecanoyl]-4-hydroxypyrrolidin-2-yl]methyl methyl phosphate with MolForge

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Related Compounds

[(2S,4R)-1-[12-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-8-oxododecanoyl]-4-[[(2S,4R)-1-[12-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-8-oxododecanoyl]-4-[[(2S,4R)-1-[12-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-8-oxododecanoyl]-4-hydroxypyrrolidin-2-yl]methoxy-oxidophosphoryl]oxypyrrolidin-2-yl]methoxy-oxidophosphoryl]oxypyrrolidin-2-yl]methyl methyl phosphate
CID 147894592
[(2S,4R)-1-[15-[13-[3,4-dihydroxy-5-(hydroxymethyl)-2-methylcyclohexyl]oxy-3,9-dioxotridecoxy]-14,14-bis[[13-[3,4-dihydroxy-5-(hydroxymethyl)-2-methylcyclohexyl]oxy-3,9-dioxotridecoxy]methyl]-12-oxopentadecanoyl]-4-hydroxypyrrolidin-2-yl]methyl methyl phosphate
CID 167691475
N-[3-[3-[2,2-bis[[13-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-15-[(4R)-4-hydroxy-2-[[methanidyl(methoxy)phosphoryl]oxymethyl]pyrrolidin-1-yl]-4,15-dioxopentadecoxy]propanoylamino]propyl]-5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanamide
CID 149280560
[(2S,4R)-1-[14,14-bis[[13-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-15-[3-[3-[5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-12-oxopentadecanoyl]-4-hydroxypyrrolidin-2-yl]methoxy-methylphosphinic acid
CID 147694565
6-[(3S,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-1-[(2S,4R)-4-hydroxy-2-(methoxymethyl)pyrrolidin-1-yl]hexan-1-one
CID 167567681
[(2S,4R)-1-[15-[3-[3-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-14,14-bis[[3-[3-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]-12-oxopentadecanoyl]-4-methylpyrrolidin-2-yl]methyl methyl phosphate
CID 165068541
[(2S,4R)-1-[12,12-bis[[13-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-13-[3-[3-[5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-10-oxotridecanoyl]-4-methylpyrrolidin-2-yl]methoxy-methanidylphosphinic acid
CID 158054713
[(2S,4R)-1-[11-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-8-oxoundecanoyl]-4-[[(2S,4R)-1-[11-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-8-oxoundecanoyl]-4-hydroxypyrrolidin-2-yl]methoxy-hydroxyphosphoryl]oxypyrrolidin-2-yl]methyl [(3R,5S)-1-[11-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-8-oxoundecanoyl]-5-(methoxymethyl)pyrrolidin-3-yl] hydrogen phosphate
CID 159669641
N-[3-[3-[2,2-bis[[13-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-15-[(4R)-4-methyl-2-[[methyl(propan-2-yloxy)phosphoryl]oxymethyl]pyrrolidin-1-yl]-4,15-dioxopentadecoxy]propanoylamino]propyl]-5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanamide
CID 149385414
3-[2,2-bis[[3-[2-[2-[2-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]-15-[(2S,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-4,15-dioxopentadecoxy]-N-[2-[2-[2-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethoxy]ethyl]propanamide
CID 58275817
[(2S,4R)-1-[14,14-bis[[13-[4,5-dihydroxy-6-[[4-(3-methoxyphenyl)triazol-1-yl]methyl]-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-15-[3-[[9-[4,5-dihydroxy-6-[[4-(3-methoxyphenyl)triazol-1-yl]methyl]-3-methyloxan-2-yl]oxy-5-oxononyl]amino]-3-oxopropoxy]-12-oxopentadecanoyl]-4-hydroxypyrrolidin-2-yl]methyl methyl phosphate
CID 147597355
5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[3-[3-[2,2-bis[[3-[3-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]-15-[(2S,4R)-4-hydroxy-2-[[methoxy(methyl)phosphoryl]oxymethyl]pyrrolidin-1-yl]-4,15-dioxopentadecoxy]propanoylamino]propyl]pentanamide
CID 165072430

Frequently Asked Questions

What is the IUPAC name of [(2S,4R)-1-[15-[13-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]-14,14-bis[[13-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-12-oxopentadecanoyl]-4-hydroxypyrrolidin-2-yl]methyl methyl phosphate?
The IUPAC name of [(2S,4R)-1-[15-[13-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]-14,14-bis[[13-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-12-oxopentadecanoyl]-4-hydroxypyrrolidin-2-yl]methyl methyl phosphate (CID 167635961) is [(2S,4R)-1-[15-[13-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]-14,14-bis[[13-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-12-oxopentadecanoyl]-4-hydroxypyrrolidin-2-yl]methyl methyl phosphate.
What is the SMILES notation for [(2S,4R)-1-[15-[13-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]-14,14-bis[[13-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-12-oxopentadecanoyl]-4-hydroxypyrrolidin-2-yl]methyl methyl phosphate?
The canonical SMILES for [(2S,4R)-1-[15-[13-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]-14,14-bis[[13-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-12-oxopentadecanoyl]-4-hydroxypyrrolidin-2-yl]methyl methyl phosphate is COP(=O)([O-])OC[C@@H]1C[C@@H](O)CN1C(=O)CCCCCCCCCCC(=O)CC(COCCC(=O)CCCCCC(=O)CCCCOC1OC(CO)C(O)C(O)C1C)(COCCC(=O)CCCCCC(=O)CCCCOC1OC(CO)C(O)C(O)C1C)COCCC(=O)CCCCCC(=O)CCCCOC1OC(CO)C(O)C(O)C1C.
What is the InChIKey of [(2S,4R)-1-[15-[13-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]-14,14-bis[[13-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-12-oxopentadecanoyl]-4-hydroxypyrrolidin-2-yl]methyl methyl phosphate?
The InChIKey is OMBNSWWGOWSHPF-VZASMKEYSA-M. The full InChI is InChI=1S/C83H146NO31P/c1-58-74(97)77(100)70(51-85)113-80(58)109-42-25-22-34-62(88)28-15-11-18-31-65(91)39-45-106-55-83(49-68(94)37-14-9-7-5-6-8-10-21-38-73(96)84-50-69(95)48-61(84)54-112-116(103,104)105-4,56-107-46-40-66(92)32-19-12-16-29-63(89)35-23-26-43-110-81-59(2)75(98)78(101)71(52-86)114-81)57-108-47-41-67(93)33-20-13-17-30-64(90)36-24-27-44-111-82-60(3)76(99)79(102)72(53-87)115-82/h58-61,69-72,74-82,85-87,95,97-102H,5-57H2,1-4H3,(H,103,104)/p-1/t58?,59?,60?,61-,69+,70?,71?,72?,74?,75?,76?,77?,78?,79?,80?,81?,82?,83?/m0/s1.
What are the key properties of [(2S,4R)-1-[15-[13-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]-14,14-bis[[13-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-12-oxopentadecanoyl]-4-hydroxypyrrolidin-2-yl]methyl methyl phosphate?
[(2S,4R)-1-[15-[13-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]-14,14-bis[[13-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-12-oxopentadecanoyl]-4-hydroxypyrrolidin-2-yl]methyl methyl phosphate has a molecular weight of 1684.02 g/mol, XLogP of 6.20, 71 rotatable bonds, 10 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4R)-1-[15-[13-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]-14,14-bis[[13-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-12-oxopentadecanoyl]-4-hydroxypyrrolidin-2-yl]methyl methyl phosphate is sourced from PubChem (CID 167635961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).