[(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

C86H151NO28P- — CID 167691475

IUPAC[(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
SMILESCOP(=O)([O-])OC[C@@H]1C[C@@H](O)CN1C(=O)CCCCCCCCCCC(=O)CC(COCCC(=O)CCCCCC(=O)CCCCOC1CC(CO)C(O)C(O)C1C)(COCCC(=O)CCCCCC(=O)CCCCOC1CC(CO)C(O)C(O)C1C)COCCC(=O)CCCCCC(=O)CCCCOC1CC(CO)C(O)C(O)C1C
InChIInChI=1S/C86H152NO28P/c1-61-76(48-64(54-88)83(103)80(61)100)112-42-25-22-34-68(91)28-15-11-18-31-71(94)39-45-109-58-86(52-74(97)37-14-9-7-5-6-8-10-21-38-79(99)87-53-75(98)51-67(87)57-115-116(106,107)108-4,59-110-46-40-72(95)32-19-12-16-29-69(92)35-23-26-43-113-77-49-65(55-89)84(104)81(101)62(77)2)60-111-47-41-73(96)33-20-13-17-30-70(93)36-24-27-44-114-78-50-66(56-90)85(105)82(102)63(78)3/h61-67,75-78,80-85,88-90,98,100-105H,5-60H2,1-4H3,(H,106,107)/p-1/t61?,62?,63?,64?,65?,66?,67-,75+,76?,77?,78?,80?,81?,82?,83?,84?,85?,86?/m0/s1
InChIKeyWZZIIDXMAQPXCR-DJBRNIOTSA-M
MW1678.11 g/mol
LogP8.19
Rot. Bonds71

About [(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

[(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 (PubChem CID 167691475) has the molecular formula C86H151NO28P- and a molecular weight of 1678.11 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID167691475
Molecular FormulaC86H151NO28P-
Molecular Weight1678.11 g/mol
Exact Mass1677.02
IUPAC Name[(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
SMILESCOP(=O)([O-])OC[C@@H]1C[C@@H](O)CN1C(=O)CCCCCCCCCCC(=O)CC(COCCC(=O)CCCCCC(=O)CCCCOC1CC(CO)C(O)C(O)C1C)(COCCC(=O)CCCCCC(=O)CCCCOC1CC(CO)C(O)C(O)C1C)COCCC(=O)CCCCCC(=O)CCCCOC1CC(CO)C(O)C(O)C1C
InChIInChI=1S/C86H152NO28P/c1-61-76(48-64(54-88)83(103)80(61)100)112-42-25-22-34-68(91)28-15-11-18-31-71(94)39-45-109-58-86(52-74(97)37-14-9-7-5-6-8-10-21-38-79(99)87-53-75(98)51-67(87)57-115-116(106,107)108-4,59-110-46-40-72(95)32-19-12-16-29-69(92)35-23-26-43-113-77-49-65(55-89)84(104)81(101)62(77)2)60-111-47-41-73(96)33-20-13-17-30-70(93)36-24-27-44-114-78-50-66(56-90)85(105)82(102)63(78)3/h61-67,75-78,80-85,88-90,98,100-105H,5-60H2,1-4H3,(H,106,107)/p-1/t61?,62?,63?,64?,65?,66?,67-,75+,76?,77?,78?,80?,81?,82?,83?,84?,85?,86?/m0/s1
InChIKeyWZZIIDXMAQPXCR-DJBRNIOTSA-M
XLogP8.19
TPSA456.07 Ų
H-Bond Donors10
H-Bond Acceptors28
Rotatable Bonds71
Heavy Atoms116
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001678.11
LogP ≤ 58.19
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1028

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-[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 with MolForge

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Related Compounds

[(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
[(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
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
[(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
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
[(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
[(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
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
[(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
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
[(4R)-2-[14,14-bis[[13-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-15-[3-[3-[5-[(2S,4S,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-12-oxopentadecanoyl]-4-hydroxycyclopentyl]methyl methyl phosphate
CID 165002244

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is COP(=O)([O-])OC[C@@H]1C[C@@H](O)CN1C(=O)CCCCCCCCCCC(=O)CC(COCCC(=O)CCCCCC(=O)CCCCOC1CC(CO)C(O)C(O)C1C)(COCCC(=O)CCCCCC(=O)CCCCOC1CC(CO)C(O)C(O)C1C)COCCC(=O)CCCCCC(=O)CCCCOC1CC(CO)C(O)C(O)C1C.
What is the InChIKey of [(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?
The InChIKey is WZZIIDXMAQPXCR-DJBRNIOTSA-M. The full InChI is InChI=1S/C86H152NO28P/c1-61-76(48-64(54-88)83(103)80(61)100)112-42-25-22-34-68(91)28-15-11-18-31-71(94)39-45-109-58-86(52-74(97)37-14-9-7-5-6-8-10-21-38-79(99)87-53-75(98)51-67(87)57-115-116(106,107)108-4,59-110-46-40-72(95)32-19-12-16-29-69(92)35-23-26-43-113-77-49-65(55-89)84(104)81(101)62(77)2)60-111-47-41-73(96)33-20-13-17-30-70(93)36-24-27-44-114-78-50-66(56-90)85(105)82(102)63(78)3/h61-67,75-78,80-85,88-90,98,100-105H,5-60H2,1-4H3,(H,106,107)/p-1/t61?,62?,63?,64?,65?,66?,67-,75+,76?,77?,78?,80?,81?,82?,83?,84?,85?,86?/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 1678.11 g/mol, XLogP of 8.19, 71 rotatable bonds, 10 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 167691475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).