[(9Z,27Z)-hexatriaconta-9,27-dien-18-yl] 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]butanoate

C59H95NO5 — CID 171467297

IUPAC[(9Z,27Z)-hexatriaconta-9,27-dien-18-yl] 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]butanoate
SMILESCCCCCCCC/C=C\CCCCCCCCC(CCCCCCC/C=C\CCCCCCCC)OC(=O)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(C)OC(C)(C)C
InChIInChI=1S/C59H95NO5/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-43-50(42-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-2)64-57(61)56(49(3)65-59(4,5)6)60-58(62)63-48-55-53-46-40-38-44-51(53)52-45-39-41-47-54(52)55/h21-24,38-41,44-47,49-50,55-56H,7-20,25-37,42-43,48H2,1-6H3,(H,60,62)/b23-21-,24-22-
InChIKeyDGGDNEXBSNPCDJ-SXAUZNKPSA-N
MW898.41 g/mol
LogP17.47
Rot. Bonds38

About [(9Z,27Z)-hexatriaconta-9,27-dien-18-yl] 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]butanoate

[(9Z,27Z)-hexatriaconta-9,27-dien-18-yl] 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]butanoate (PubChem CID 171467297) has the molecular formula C59H95NO5 and a molecular weight of 898.41 g/mol. Its IUPAC name is [(9Z,27Z)-hexatriaconta-9,27-dien-18-yl] 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]butanoate.

Molecular Properties

Compound Name[(9Z,27Z)-hexatriaconta-9,27-dien-18-yl] 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]butanoate
PubChem CID171467297
Molecular FormulaC59H95NO5
Molecular Weight898.41 g/mol
Exact Mass897.72
IUPAC Name[(9Z,27Z)-hexatriaconta-9,27-dien-18-yl] 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]butanoate
SMILESCCCCCCCC/C=C\CCCCCCCCC(CCCCCCC/C=C\CCCCCCCC)OC(=O)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(C)OC(C)(C)C
InChIInChI=1S/C59H95NO5/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-43-50(42-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-2)64-57(61)56(49(3)65-59(4,5)6)60-58(62)63-48-55-53-46-40-38-44-51(53)52-45-39-41-47-54(52)55/h21-24,38-41,44-47,49-50,55-56H,7-20,25-37,42-43,48H2,1-6H3,(H,60,62)/b23-21-,24-22-
InChIKeyDGGDNEXBSNPCDJ-SXAUZNKPSA-N
XLogP17.47
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds38
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500898.41
LogP ≤ 517.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(9Z,27Z)-hexatriaconta-9,27-dien-18-yl] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]propanoate
CID 165402721
[(9Z,27Z)-hexatriaconta-9,27-dien-18-yl] (2S)-2,6-bis(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate
CID 165402743
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
9H-fluoren-9-ylmethyl N-heptan-2-ylcarbamate
CID 118461270
9H-fluoren-9-ylmethyl N-(1-aminohexyl)carbamate
CID 66869994
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)dodecanoic acid
CID 118098305
9H-fluoren-9-ylmethyl N-[(E,2R,3R)-1,3-dihydroxyoctadec-4-en-2-yl]carbamate
CID 124545373
(2S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;hexadecyl-[(Z)-octadec-9-enyl]azanide
CID 131729180
(Z)-7-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]oxynon-4-enedioic acid
CID 70236471
(3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)nonanoic acid
CID 95897978
tert-butyl N-methylcarbamate;(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)heptanoic acid
CID 131676601
9H-fluoren-9-ylmethyl N-[(2S,3S)-1-[[4-(methylamino)-4-oxobutyl]sulfonylamino]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamate
CID 121446594

Frequently Asked Questions

What is the IUPAC name of [(9Z,27Z)-hexatriaconta-9,27-dien-18-yl] 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]butanoate?
The IUPAC name of [(9Z,27Z)-hexatriaconta-9,27-dien-18-yl] 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]butanoate (CID 171467297) is [(9Z,27Z)-hexatriaconta-9,27-dien-18-yl] 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]butanoate.
What is the SMILES notation for [(9Z,27Z)-hexatriaconta-9,27-dien-18-yl] 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]butanoate?
The canonical SMILES for [(9Z,27Z)-hexatriaconta-9,27-dien-18-yl] 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]butanoate is CCCCCCCC/C=C\CCCCCCCCC(CCCCCCC/C=C\CCCCCCCC)OC(=O)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(C)OC(C)(C)C.
What is the InChIKey of [(9Z,27Z)-hexatriaconta-9,27-dien-18-yl] 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]butanoate?
The InChIKey is DGGDNEXBSNPCDJ-SXAUZNKPSA-N. The full InChI is InChI=1S/C59H95NO5/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-43-50(42-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-2)64-57(61)56(49(3)65-59(4,5)6)60-58(62)63-48-55-53-46-40-38-44-51(53)52-45-39-41-47-54(52)55/h21-24,38-41,44-47,49-50,55-56H,7-20,25-37,42-43,48H2,1-6H3,(H,60,62)/b23-21-,24-22-.
What are the key properties of [(9Z,27Z)-hexatriaconta-9,27-dien-18-yl] 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]butanoate?
[(9Z,27Z)-hexatriaconta-9,27-dien-18-yl] 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]butanoate has a molecular weight of 898.41 g/mol, XLogP of 17.47, 38 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(9Z,27Z)-hexatriaconta-9,27-dien-18-yl] 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]butanoate is sourced from PubChem (CID 171467297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).