2,3-bis[[(Z)-12-hydroxyoctadec-9-enoyl]oxy]propyl (Z)-12-hydroxyoctadec-9-enoate;[4-[(Z)-12-[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxyoctadec-9-enoyl]oxy-3-[(Z,12R)-12-[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxyoctadec-9-enoyl]oxybutyl] (Z,12R)-12-[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxyoctadec-9-enoate;(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-8-[(2-methylpropan-2-yl)oxy]-8-oxooctanoic acid

C220H333N7O39 — CID 165049134

IUPAC2,3-bis[[(Z)-12-hydroxyoctadec-9-enoyl]oxy]propyl (Z)-12-hydroxyoctadec-9-enoate;[4-[(Z)-12-[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxyoctadec-9-enoyl]oxy-3-[(Z,12R)-12-[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxyoctadec-9-enoyl]oxybutyl] (Z,12R)-12-[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxyoctadec-9-enoate;(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-8-[(2-methylpropan-2-yl)oxy]-8-oxooctanoic acid
SMILESCC(C)(C)OC(=O)CCCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O.CCCCCCC(C/C=C\CCCCCCCC(=O)OCC(CCOC(=O)CCCCCCC/C=C\C[C@@H](CCCCCC)OC(=O)[C@@H](CCCCNC(=O)OC(C)(C)C)NC(=O)OCC1c2ccccc2-c2ccccc21)OC(=O)CCCCCCC/C=C\C[C@@H](CCCCCC)OC(=O)[C@@H](CCCCNC(=O)OC(C)(C)C)NC(=O)OCC1c2ccccc2-c2ccccc21)OC(=O)[C@@H](CCCCNC(=O)OC(C)(C)C)NC(=O)OCC1c2ccccc2-c2ccccc21.CCCCCCC(O)C/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\CC(O)CCCCCC)OC(=O)CCCCCCC/C=C\CC(O)CCCCCC
InChIInChI=1S/C136H196N6O24.C57H104O9.C27H33NO6/c1-13-16-19-40-67-100(161-125(146)119(85-61-64-92-137-128(149)164-134(4,5)6)140-131(152)157-97-116-110-79-55-49-73-104(110)105-74-50-56-80-111(105)116)70-43-34-28-22-25-31-37-46-88-122(143)155-95-91-103(160-124(145)90-48-39-33-27-24-30-36-45-72-102(69-42-21-18-15-3)163-127(148)121(87-63-66-94-139-130(151)166-136(10,11)12)142-133(154)159-99-118-114-83-59-53-77-108(114)109-78-54-60-84-115(109)118)96-156-123(144)89-47-38-32-26-23-29-35-44-71-101(68-41-20-17-14-2)162-126(147)120(86-62-65-93-138-129(150)165-135(7,8)9)141-132(153)158-98-117-112-81-57-51-75-106(112)107-76-52-58-82-113(107)117;1-4-7-10-31-40-51(58)43-34-25-19-13-16-22-28-37-46-55(61)64-49-54(66-57(63)48-39-30-24-18-15-21-27-36-45-53(60)42-33-12-9-6-3)50-65-56(62)47-38-29-23-17-14-20-26-35-44-52(59)41-32-11-8-5-2;1-27(2,3)34-24(29)16-6-4-5-15-23(25(30)31)28-26(32)33-17-22-20-13-9-7-11-18(20)19-12-8-10-14-21(19)22/h34-36,43-45,49-60,73-84,100-103,116-121H,13-33,37-42,46-48,61-72,85-99H2,1-12H3,(H,137,149)(H,138,150)(H,139,151)(H,140,152)(H,141,153)(H,142,154);25-27,34-36,51-54,58-60H,4-24,28-33,37-50H2,1-3H3;7-14,22-23H,4-6,15-17H2,1-3H3,(H,28,32)(H,30,31)/b43-34-,44-35-,45-36-;34-25-,35-26-,36-27-;/t100-,101?,102-,103?,119-,120-,121-;;23-/m1.0/s1
InChIKeyPJRXLMWUJJJFRN-HADHCRGGSA-N
MW3700.09 g/mol
LogP51.14
Rot. Bonds141

About 2,3-bis[[(Z)-12-hydroxyoctadec-9-enoyl]oxy]propyl (Z)-12-hydroxyoctadec-9-enoate;[4-[(Z)-12-[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxyoctadec-9-enoyl]oxy-3-[(Z,12R)-12-[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxyoctadec-9-enoyl]oxybutyl] (Z,12R)-12-[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxyoctadec-9-enoate;(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-8-[(2-methylpropan-2-yl)oxy]-8-oxooctanoic acid

2,3-bis[[(Z)-12-hydroxyoctadec-9-enoyl]oxy]propyl (Z)-12-hydroxyoctadec-9-enoate;[4-[(Z)-12-[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxyoctadec-9-enoyl]oxy-3-[(Z,12R)-12-[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxyoctadec-9-enoyl]oxybutyl] (Z,12R)-12-[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxyoctadec-9-enoate;(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-8-[(2-methylpropan-2-yl)oxy]-8-oxooctanoic acid (PubChem CID 165049134) has the molecular formula C220H333N7O39 and a molecular weight of 3700.09 g/mol. Its IUPAC name is 2,3-bis[[(Z)-12-hydroxyoctadec-9-enoyl]oxy]propyl (Z)-12-hydroxyoctadec-9-enoate;[4-[(Z)-12-[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxyoctadec-9-enoyl]oxy-3-[(Z,12R)-12-[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxyoctadec-9-enoyl]oxybutyl] (Z,12R)-12-[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxyoctadec-9-enoate;(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-8-[(2-methylpropan-2-yl)oxy]-8-oxooctanoic acid.

Molecular Properties

Compound Name2,3-bis[[(Z)-12-hydroxyoctadec-9-enoyl]oxy]propyl (Z)-12-hydroxyoctadec-9-enoate;[4-[(Z)-12-[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxyoctadec-9-enoyl]oxy-3-[(Z,12R)-12-[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxyoctadec-9-enoyl]oxybutyl] (Z,12R)-12-[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxyoctadec-9-enoate;(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-8-[(2-methylpropan-2-yl)oxy]-8-oxooctanoic acid
PubChem CID165049134
Molecular FormulaC220H333N7O39
Molecular Weight3700.09 g/mol
Exact Mass3697.43
IUPAC Name2,3-bis[[(Z)-12-hydroxyoctadec-9-enoyl]oxy]propyl (Z)-12-hydroxyoctadec-9-enoate;[4-[(Z)-12-[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxyoctadec-9-enoyl]oxy-3-[(Z,12R)-12-[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxyoctadec-9-enoyl]oxybutyl] (Z,12R)-12-[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxyoctadec-9-enoate;(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-8-[(2-methylpropan-2-yl)oxy]-8-oxooctanoic acid
SMILESCC(C)(C)OC(=O)CCCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O.CCCCCCC(C/C=C\CCCCCCCC(=O)OCC(CCOC(=O)CCCCCCC/C=C\C[C@@H](CCCCCC)OC(=O)[C@@H](CCCCNC(=O)OC(C)(C)C)NC(=O)OCC1c2ccccc2-c2ccccc21)OC(=O)CCCCCCC/C=C\C[C@@H](CCCCCC)OC(=O)[C@@H](CCCCNC(=O)OC(C)(C)C)NC(=O)OCC1c2ccccc2-c2ccccc21)OC(=O)[C@@H](CCCCNC(=O)OC(C)(C)C)NC(=O)OCC1c2ccccc2-c2ccccc21.CCCCCCC(O)C/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\CC(O)CCCCCC)OC(=O)CCCCCCC/C=C\CC(O)CCCCCC
InChIInChI=1S/C136H196N6O24.C57H104O9.C27H33NO6/c1-13-16-19-40-67-100(161-125(146)119(85-61-64-92-137-128(149)164-134(4,5)6)140-131(152)157-97-116-110-79-55-49-73-104(110)105-74-50-56-80-111(105)116)70-43-34-28-22-25-31-37-46-88-122(143)155-95-91-103(160-124(145)90-48-39-33-27-24-30-36-45-72-102(69-42-21-18-15-3)163-127(148)121(87-63-66-94-139-130(151)166-136(10,11)12)142-133(154)159-99-118-114-83-59-53-77-108(114)109-78-54-60-84-115(109)118)96-156-123(144)89-47-38-32-26-23-29-35-44-71-101(68-41-20-17-14-2)162-126(147)120(86-62-65-93-138-129(150)165-135(7,8)9)141-132(153)158-98-117-112-81-57-51-75-106(112)107-76-52-58-82-113(107)117;1-4-7-10-31-40-51(58)43-34-25-19-13-16-22-28-37-46-55(61)64-49-54(66-57(63)48-39-30-24-18-15-21-27-36-45-53(60)42-33-12-9-6-3)50-65-56(62)47-38-29-23-17-14-20-26-35-44-52(59)41-32-11-8-5-2;1-27(2,3)34-24(29)16-6-4-5-15-23(25(30)31)28-26(32)33-17-22-20-13-9-7-11-18(20)19-12-8-10-14-21(19)22/h34-36,43-45,49-60,73-84,100-103,116-121H,13-33,37-42,46-48,61-72,85-99H2,1-12H3,(H,137,149)(H,138,150)(H,139,151)(H,140,152)(H,141,153)(H,142,154);25-27,34-36,51-54,58-60H,4-24,28-33,37-50H2,1-3H3;7-14,22-23H,4-6,15-17H2,1-3H3,(H,28,32)(H,30,31)/b43-34-,44-35-,45-36-;34-25-,35-26-,36-27-;/t100-,101?,102-,103?,119-,120-,121-;;23-/m1.0/s1
InChIKeyPJRXLMWUJJJFRN-HADHCRGGSA-N
XLogP51.14
TPSA629.30 Ų
H-Bond Donors11
H-Bond Acceptors38
Rotatable Bonds141
Heavy Atoms266
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003700.09
LogP ≤ 551.14
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1038

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2,3-bis[[(Z)-12-hydroxyoctadec-9-enoyl]oxy]propyl (Z)-12-hydroxyoctadec-9-enoate;[4-[(Z)-12-[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxyoctadec-9-enoyl]oxy-3-[(Z,12R)-12-[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxyoctadec-9-enoyl]oxybutyl] (Z,12R)-12-[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxyoctadec-9-enoate;(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-8-[(2-methylpropan-2-yl)oxy]-8-oxooctanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-O-tert-butyl 1-O-[(9Z,27Z)-hexatriaconta-9,27-dien-18-yl] (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]butanedioate
CID 170781233
[(9Z,27Z)-hexatriaconta-9,27-dien-18-yl] (2S)-2,6-bis(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate
CID 165402743
[(9Z,27Z)-hexatriaconta-9,27-dien-18-yl] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]propanoate
CID 165402721
tert-butyl 5-[6-(dodecanoylamino)hexylamino]-4-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-5-oxopentanoate
CID 171736229
(2R)-3-[(2R)-2,3-di(octadecanoyloxy)propyl]sulfanyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 10350902
[(2R)-2-dodecanoyloxy-3-[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[5-(9H-fluoren-9-ylmethoxycarbonylamino)pentylamino]-3-oxopropyl]sulfanylpropyl] dodecanoate
CID 89428020
tert-butyl N-methylcarbamate;(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)heptanoic acid
CID 131676601
2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[[2-[2-[3-[2-[2-[3-[[5-[(2-methylpropan-2-yl)oxy]-4-[8-[9-[(2-methylpropan-2-yl)oxy]-9-oxononyl]sulfanyloctanoylamino]-5-oxopentanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-2-oxoethoxy]acetyl]amino]hexanoic acid
CID 121482248
(2S)-6-[3-[2-[2-[2-[2-[2-[2-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 171541580
(2S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;hexadecyl-[(Z)-octadec-9-enyl]azanide
CID 131729180
tert-butyl 5-[6-(dodecanoylamino)hexylamino]-4-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-5-oxopentanoate
CID 171736233
methyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 70952791

Frequently Asked Questions

What is the IUPAC name of 2,3-bis[[(Z)-12-hydroxyoctadec-9-enoyl]oxy]propyl (Z)-12-hydroxyoctadec-9-enoate;[4-[(Z)-12-[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxyoctadec-9-enoyl]oxy-3-[(Z,12R)-12-[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxyoctadec-9-enoyl]oxybutyl] (Z,12R)-12-[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxyoctadec-9-enoate;(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-8-[(2-methylpropan-2-yl)oxy]-8-oxooctanoic acid?
The IUPAC name of 2,3-bis[[(Z)-12-hydroxyoctadec-9-enoyl]oxy]propyl (Z)-12-hydroxyoctadec-9-enoate;[4-[(Z)-12-[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxyoctadec-9-enoyl]oxy-3-[(Z,12R)-12-[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxyoctadec-9-enoyl]oxybutyl] (Z,12R)-12-[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxyoctadec-9-enoate;(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-8-[(2-methylpropan-2-yl)oxy]-8-oxooctanoic acid (CID 165049134) is 2,3-bis[[(Z)-12-hydroxyoctadec-9-enoyl]oxy]propyl (Z)-12-hydroxyoctadec-9-enoate;[4-[(Z)-12-[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxyoctadec-9-enoyl]oxy-3-[(Z,12R)-12-[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxyoctadec-9-enoyl]oxybutyl] (Z,12R)-12-[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxyoctadec-9-enoate;(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-8-[(2-methylpropan-2-yl)oxy]-8-oxooctanoic acid.
What is the SMILES notation for 2,3-bis[[(Z)-12-hydroxyoctadec-9-enoyl]oxy]propyl (Z)-12-hydroxyoctadec-9-enoate;[4-[(Z)-12-[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxyoctadec-9-enoyl]oxy-3-[(Z,12R)-12-[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxyoctadec-9-enoyl]oxybutyl] (Z,12R)-12-[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxyoctadec-9-enoate;(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-8-[(2-methylpropan-2-yl)oxy]-8-oxooctanoic acid?
The canonical SMILES for 2,3-bis[[(Z)-12-hydroxyoctadec-9-enoyl]oxy]propyl (Z)-12-hydroxyoctadec-9-enoate;[4-[(Z)-12-[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxyoctadec-9-enoyl]oxy-3-[(Z,12R)-12-[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxyoctadec-9-enoyl]oxybutyl] (Z,12R)-12-[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxyoctadec-9-enoate;(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-8-[(2-methylpropan-2-yl)oxy]-8-oxooctanoic acid is CC(C)(C)OC(=O)CCCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O.CCCCCCC(C/C=C\CCCCCCCC(=O)OCC(CCOC(=O)CCCCCCC/C=C\C[C@@H](CCCCCC)OC(=O)[C@@H](CCCCNC(=O)OC(C)(C)C)NC(=O)OCC1c2ccccc2-c2ccccc21)OC(=O)CCCCCCC/C=C\C[C@@H](CCCCCC)OC(=O)[C@@H](CCCCNC(=O)OC(C)(C)C)NC(=O)OCC1c2ccccc2-c2ccccc21)OC(=O)[C@@H](CCCCNC(=O)OC(C)(C)C)NC(=O)OCC1c2ccccc2-c2ccccc21.CCCCCCC(O)C/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\CC(O)CCCCCC)OC(=O)CCCCCCC/C=C\CC(O)CCCCCC.
What is the InChIKey of 2,3-bis[[(Z)-12-hydroxyoctadec-9-enoyl]oxy]propyl (Z)-12-hydroxyoctadec-9-enoate;[4-[(Z)-12-[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxyoctadec-9-enoyl]oxy-3-[(Z,12R)-12-[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxyoctadec-9-enoyl]oxybutyl] (Z,12R)-12-[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxyoctadec-9-enoate;(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-8-[(2-methylpropan-2-yl)oxy]-8-oxooctanoic acid?
The InChIKey is PJRXLMWUJJJFRN-HADHCRGGSA-N. The full InChI is InChI=1S/C136H196N6O24.C57H104O9.C27H33NO6/c1-13-16-19-40-67-100(161-125(146)119(85-61-64-92-137-128(149)164-134(4,5)6)140-131(152)157-97-116-110-79-55-49-73-104(110)105-74-50-56-80-111(105)116)70-43-34-28-22-25-31-37-46-88-122(143)155-95-91-103(160-124(145)90-48-39-33-27-24-30-36-45-72-102(69-42-21-18-15-3)163-127(148)121(87-63-66-94-139-130(151)166-136(10,11)12)142-133(154)159-99-118-114-83-59-53-77-108(114)109-78-54-60-84-115(109)118)96-156-123(144)89-47-38-32-26-23-29-35-44-71-101(68-41-20-17-14-2)162-126(147)120(86-62-65-93-138-129(150)165-135(7,8)9)141-132(153)158-98-117-112-81-57-51-75-106(112)107-76-52-58-82-113(107)117;1-4-7-10-31-40-51(58)43-34-25-19-13-16-22-28-37-46-55(61)64-49-54(66-57(63)48-39-30-24-18-15-21-27-36-45-53(60)42-33-12-9-6-3)50-65-56(62)47-38-29-23-17-14-20-26-35-44-52(59)41-32-11-8-5-2;1-27(2,3)34-24(29)16-6-4-5-15-23(25(30)31)28-26(32)33-17-22-20-13-9-7-11-18(20)19-12-8-10-14-21(19)22/h34-36,43-45,49-60,73-84,100-103,116-121H,13-33,37-42,46-48,61-72,85-99H2,1-12H3,(H,137,149)(H,138,150)(H,139,151)(H,140,152)(H,141,153)(H,142,154);25-27,34-36,51-54,58-60H,4-24,28-33,37-50H2,1-3H3;7-14,22-23H,4-6,15-17H2,1-3H3,(H,28,32)(H,30,31)/b43-34-,44-35-,45-36-;34-25-,35-26-,36-27-;/t100-,101?,102-,103?,119-,120-,121-;;23-/m1.0/s1.
What are the key properties of 2,3-bis[[(Z)-12-hydroxyoctadec-9-enoyl]oxy]propyl (Z)-12-hydroxyoctadec-9-enoate;[4-[(Z)-12-[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxyoctadec-9-enoyl]oxy-3-[(Z,12R)-12-[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxyoctadec-9-enoyl]oxybutyl] (Z,12R)-12-[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxyoctadec-9-enoate;(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-8-[(2-methylpropan-2-yl)oxy]-8-oxooctanoic acid?
2,3-bis[[(Z)-12-hydroxyoctadec-9-enoyl]oxy]propyl (Z)-12-hydroxyoctadec-9-enoate;[4-[(Z)-12-[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxyoctadec-9-enoyl]oxy-3-[(Z,12R)-12-[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxyoctadec-9-enoyl]oxybutyl] (Z,12R)-12-[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxyoctadec-9-enoate;(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-8-[(2-methylpropan-2-yl)oxy]-8-oxooctanoic acid has a molecular weight of 3700.09 g/mol, XLogP of 51.14, 141 rotatable bonds, 11 hydrogen bond donors, and 38 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis[[(Z)-12-hydroxyoctadec-9-enoyl]oxy]propyl (Z)-12-hydroxyoctadec-9-enoate;[4-[(Z)-12-[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxyoctadec-9-enoyl]oxy-3-[(Z,12R)-12-[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxyoctadec-9-enoyl]oxybutyl] (Z,12R)-12-[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxyoctadec-9-enoate;(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-8-[(2-methylpropan-2-yl)oxy]-8-oxooctanoic acid is sourced from PubChem (CID 165049134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).