4-pentylnonyl 8-[(4S)-4-[4-[5-(dimethylamino)cyclohepten-1-yl]butanoyloxy]-2-[(8-heptadecan-9-yloxy-8-oxooctoxy)methyl]pyrrolidin-1-yl]-2,2-dimethyloctanoate

C67H126N2O7 — CID 174305854

IUPAC4-pentylnonyl 8-[(4S)-4-[4-[5-(dimethylamino)cyclohepten-1-yl]butanoyloxy]-2-[(8-heptadecan-9-yloxy-8-oxooctoxy)methyl]pyrrolidin-1-yl]-2,2-dimethyloctanoate
SMILESCCCCCCCCC(CCCCCCCC)OC(=O)CCCCCCCOCC1C[C@H](OC(=O)CCCC2=CCCC(N(C)C)CC2)CN1CCCCCCC(C)(C)C(=O)OCCCC(CCCCC)CCCCC
InChIInChI=1S/C67H126N2O7/c1-9-13-17-19-22-30-45-62(46-31-23-20-18-14-10-2)75-64(70)47-32-24-21-27-35-53-73-57-61-55-63(76-65(71)48-37-42-59-41-36-44-60(50-49-59)68(7)8)56-69(61)52-34-26-25-33-51-67(5,6)66(72)74-54-38-43-58(39-28-15-11-3)40-29-16-12-4/h41,58,60-63H,9-40,42-57H2,1-8H3/t60?,61?,63-/m0/s1
InChIKeyOBADEVUIHFGMPN-YDBUEILTSA-N
MW1071.75 g/mol
LogP18.42
Rot. Bonds51

About 4-pentylnonyl 8-[(4S)-4-[4-[5-(dimethylamino)cyclohepten-1-yl]butanoyloxy]-2-[(8-heptadecan-9-yloxy-8-oxooctoxy)methyl]pyrrolidin-1-yl]-2,2-dimethyloctanoate

4-pentylnonyl 8-[(4S)-4-[4-[5-(dimethylamino)cyclohepten-1-yl]butanoyloxy]-2-[(8-heptadecan-9-yloxy-8-oxooctoxy)methyl]pyrrolidin-1-yl]-2,2-dimethyloctanoate (PubChem CID 174305854) has the molecular formula C67H126N2O7 and a molecular weight of 1071.75 g/mol. Its IUPAC name is 4-pentylnonyl 8-[(4S)-4-[4-[5-(dimethylamino)cyclohepten-1-yl]butanoyloxy]-2-[(8-heptadecan-9-yloxy-8-oxooctoxy)methyl]pyrrolidin-1-yl]-2,2-dimethyloctanoate.

Molecular Properties

Compound Name4-pentylnonyl 8-[(4S)-4-[4-[5-(dimethylamino)cyclohepten-1-yl]butanoyloxy]-2-[(8-heptadecan-9-yloxy-8-oxooctoxy)methyl]pyrrolidin-1-yl]-2,2-dimethyloctanoate
PubChem CID174305854
Molecular FormulaC67H126N2O7
Molecular Weight1071.75 g/mol
Exact Mass1070.96
IUPAC Name4-pentylnonyl 8-[(4S)-4-[4-[5-(dimethylamino)cyclohepten-1-yl]butanoyloxy]-2-[(8-heptadecan-9-yloxy-8-oxooctoxy)methyl]pyrrolidin-1-yl]-2,2-dimethyloctanoate
SMILESCCCCCCCCC(CCCCCCCC)OC(=O)CCCCCCCOCC1C[C@H](OC(=O)CCCC2=CCCC(N(C)C)CC2)CN1CCCCCCC(C)(C)C(=O)OCCCC(CCCCC)CCCCC
InChIInChI=1S/C67H126N2O7/c1-9-13-17-19-22-30-45-62(46-31-23-20-18-14-10-2)75-64(70)47-32-24-21-27-35-53-73-57-61-55-63(76-65(71)48-37-42-59-41-36-44-60(50-49-59)68(7)8)56-69(61)52-34-26-25-33-51-67(5,6)66(72)74-54-38-43-58(39-28-15-11-3)40-29-16-12-4/h41,58,60-63H,9-40,42-57H2,1-8H3/t60?,61?,63-/m0/s1
InChIKeyOBADEVUIHFGMPN-YDBUEILTSA-N
XLogP18.42
TPSA94.61 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds51
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001071.75
LogP ≤ 518.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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'}

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Related Compounds

4-pentylnonyl 8-[(4S)-2-[(8-heptadecan-9-yloxy-8-oxooctoxy)methyl]-4-[3-[methyl-(1-methylpiperidin-4-yl)amino]propanoyloxy]pyrrolidin-1-yl]-2,2-dimethyloctanoate
CID 174313573
4-pentylnonyl 8-[(4R)-4-[3-(dimethylamino)propanoyloxy]-2-[[7,7-dimethyl-8-oxo-8-(4-pentylnonoxy)octoxy]methyl]pyrrolidin-1-yl]-2,2-dimethyloctanoate
CID 174305583
(8-heptadecan-9-yloxy-8-oxooctyl) (2S,4S)-4-[3-[bis(2-hydroxyethyl)amino]propanoyloxy]-1-[7,7-dimethyl-8-oxo-8-(4-pentylnonoxy)octyl]pyrrolidine-2-carboxylate
CID 170975927
(7,7-dimethyl-8-oxo-8-undecoxyoctyl) (2S,4S)-4-[3-(dimethylamino)propanoyloxy]-1-(8-oxo-8-pentadecan-7-yloxyoctyl)pyrrolidine-2-carboxylate
CID 170975991
(7,7-dimethyl-8-oxo-8-pentadecan-7-yloxyoctyl) (2S,4S)-4-[3-(dimethylamino)propanoyloxy]-1-[7,7-dimethyl-8-oxo-8-(4-pentylnonoxy)octyl]pyrrolidine-2-carboxylate
CID 170975825
(8-heptadecan-9-yloxy-7,7-dimethyl-8-oxooctyl) (2S,4R)-4-[3-(dimethylamino)propanoyloxy]-1-[7,7-dimethyl-8-oxo-8-(4-pentylnonoxy)octyl]pyrrolidine-2-carboxylate
CID 170975966
(8-heptadecan-9-yloxy-8-oxooctyl) (2S,4S)-1-[7,7-dimethyl-8-oxo-8-(4-pentylnonoxy)octyl]-4-[3-(1,4-oxazepan-4-yl)propanoyloxy]pyrrolidine-2-carboxylate
CID 170975863
heptadecan-9-yl 8-[[(4S)-4-[4-(4-methylpiperazin-1-yl)butanoyloxy]-1-(6-oxo-6-undecoxyhexyl)pyrrolidin-2-yl]methoxy]octanoate
CID 170285211
[7,7-dimethyl-8-oxo-8-(4-pentylnonoxy)octyl] (2S)-4-[3-(dimethylamino)propanoyloxy]-1-[7,7-dimethyl-8-oxo-8-(4-pentylnonoxy)octyl]pyrrolidine-2-carboxylate
CID 170975982
heptadecan-9-yl 8-[[4-(3-imidazol-1-ylpropanoyloxy)-1-(6-oxo-6-undecoxyhexyl)pyrrolidin-2-yl]methoxy]octanoate
CID 174140445
(8-heptadecan-9-yloxy-8-oxooctyl) (2S,4S)-1-[7,7-dimethyl-8-oxo-8-(4-pentylnonoxy)octyl]-4-[3-[2-(methylamino)ethylamino]-3-oxopropanoyl]oxypyrrolidine-2-carboxylate
CID 170975897
15-O-nonyl 1-O-(4-pentylnonyl) 8-[4-(dimethylamino)butanoyloxy]-2,2-dimethylpentadecanedioate
CID 176756095

Frequently Asked Questions

What is the IUPAC name of 4-pentylnonyl 8-[(4S)-4-[4-[5-(dimethylamino)cyclohepten-1-yl]butanoyloxy]-2-[(8-heptadecan-9-yloxy-8-oxooctoxy)methyl]pyrrolidin-1-yl]-2,2-dimethyloctanoate?
The IUPAC name of 4-pentylnonyl 8-[(4S)-4-[4-[5-(dimethylamino)cyclohepten-1-yl]butanoyloxy]-2-[(8-heptadecan-9-yloxy-8-oxooctoxy)methyl]pyrrolidin-1-yl]-2,2-dimethyloctanoate (CID 174305854) is 4-pentylnonyl 8-[(4S)-4-[4-[5-(dimethylamino)cyclohepten-1-yl]butanoyloxy]-2-[(8-heptadecan-9-yloxy-8-oxooctoxy)methyl]pyrrolidin-1-yl]-2,2-dimethyloctanoate.
What is the SMILES notation for 4-pentylnonyl 8-[(4S)-4-[4-[5-(dimethylamino)cyclohepten-1-yl]butanoyloxy]-2-[(8-heptadecan-9-yloxy-8-oxooctoxy)methyl]pyrrolidin-1-yl]-2,2-dimethyloctanoate?
The canonical SMILES for 4-pentylnonyl 8-[(4S)-4-[4-[5-(dimethylamino)cyclohepten-1-yl]butanoyloxy]-2-[(8-heptadecan-9-yloxy-8-oxooctoxy)methyl]pyrrolidin-1-yl]-2,2-dimethyloctanoate is CCCCCCCCC(CCCCCCCC)OC(=O)CCCCCCCOCC1C[C@H](OC(=O)CCCC2=CCCC(N(C)C)CC2)CN1CCCCCCC(C)(C)C(=O)OCCCC(CCCCC)CCCCC.
What is the InChIKey of 4-pentylnonyl 8-[(4S)-4-[4-[5-(dimethylamino)cyclohepten-1-yl]butanoyloxy]-2-[(8-heptadecan-9-yloxy-8-oxooctoxy)methyl]pyrrolidin-1-yl]-2,2-dimethyloctanoate?
The InChIKey is OBADEVUIHFGMPN-YDBUEILTSA-N. The full InChI is InChI=1S/C67H126N2O7/c1-9-13-17-19-22-30-45-62(46-31-23-20-18-14-10-2)75-64(70)47-32-24-21-27-35-53-73-57-61-55-63(76-65(71)48-37-42-59-41-36-44-60(50-49-59)68(7)8)56-69(61)52-34-26-25-33-51-67(5,6)66(72)74-54-38-43-58(39-28-15-11-3)40-29-16-12-4/h41,58,60-63H,9-40,42-57H2,1-8H3/t60?,61?,63-/m0/s1.
What are the key properties of 4-pentylnonyl 8-[(4S)-4-[4-[5-(dimethylamino)cyclohepten-1-yl]butanoyloxy]-2-[(8-heptadecan-9-yloxy-8-oxooctoxy)methyl]pyrrolidin-1-yl]-2,2-dimethyloctanoate?
4-pentylnonyl 8-[(4S)-4-[4-[5-(dimethylamino)cyclohepten-1-yl]butanoyloxy]-2-[(8-heptadecan-9-yloxy-8-oxooctoxy)methyl]pyrrolidin-1-yl]-2,2-dimethyloctanoate has a molecular weight of 1071.75 g/mol, XLogP of 18.42, 51 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pentylnonyl 8-[(4S)-4-[4-[5-(dimethylamino)cyclohepten-1-yl]butanoyloxy]-2-[(8-heptadecan-9-yloxy-8-oxooctoxy)methyl]pyrrolidin-1-yl]-2,2-dimethyloctanoate is sourced from PubChem (CID 174305854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).