[(1R,2R,3R,4S)-2-[(E,3S)-3-[(2S)-2-acetyloxypropanoyl]oxy-5-phenylpent-1-enyl]-4-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-acetyloxypropanoyl]oxypropanoyl]oxypropanoyl]oxypropanoyl]oxy-3-[(Z)-7-(ethylamino)-7-oxohept-2-enyl]cyclopentyl] (2S)-2-acetyloxypropanoate

C49H67NO19 — CID 158044291

IUPAC[(1R,2R,3R,4S)-2-[(E,3S)-3-[(2S)-2-acetyloxypropanoyl]oxy-5-phenylpent-1-enyl]-4-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-acetyloxypropanoyl]oxypropanoyl]oxypropanoyl]oxypropanoyl]oxy-3-[(Z)-7-(ethylamino)-7-oxohept-2-enyl]cyclopentyl] (2S)-2-acetyloxypropanoate
SMILESCCNC(=O)CCC/C=C\C[C@@H]1[C@@H](/C=C/[C@H](CCc2ccccc2)OC(=O)[C@H](C)OC(C)=O)[C@H](OC(=O)[C@H](C)OC(C)=O)C[C@@H]1OC(=O)[C@H](C)OC(=O)[C@H](C)OC(=O)[C@H](C)OC(=O)[C@H](C)OC(C)=O
InChIInChI=1S/C49H67NO19/c1-11-50-43(54)22-18-13-12-17-21-39-40(26-25-38(24-23-37-19-15-14-16-20-37)67-47(58)29(3)62-35(9)52)42(69-48(59)30(4)63-36(10)53)27-41(39)68-49(60)33(7)66-46(57)32(6)65-45(56)31(5)64-44(55)28(2)61-34(8)51/h12,14-17,19-20,25-26,28-33,38-42H,11,13,18,21-24,27H2,1-10H3,(H,50,54)/b17-12-,26-25+/t28-,29-,30-,31-,32-,33-,38-,39+,40+,41-,42+/m0/s1
InChIKeyFISINHKBKILSHP-BTFJGKAASA-N
MW974.06 g/mol
LogP4.45
Rot. Bonds27

About [(1R,2R,3R,4S)-2-[(E,3S)-3-[(2S)-2-acetyloxypropanoyl]oxy-5-phenylpent-1-enyl]-4-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-acetyloxypropanoyl]oxypropanoyl]oxypropanoyl]oxypropanoyl]oxy-3-[(Z)-7-(ethylamino)-7-oxohept-2-enyl]cyclopentyl] (2S)-2-acetyloxypropanoate

[(1R,2R,3R,4S)-2-[(E,3S)-3-[(2S)-2-acetyloxypropanoyl]oxy-5-phenylpent-1-enyl]-4-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-acetyloxypropanoyl]oxypropanoyl]oxypropanoyl]oxypropanoyl]oxy-3-[(Z)-7-(ethylamino)-7-oxohept-2-enyl]cyclopentyl] (2S)-2-acetyloxypropanoate (PubChem CID 158044291) has the molecular formula C49H67NO19 and a molecular weight of 974.06 g/mol. Its IUPAC name is [(1R,2R,3R,4S)-2-[(E,3S)-3-[(2S)-2-acetyloxypropanoyl]oxy-5-phenylpent-1-enyl]-4-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-acetyloxypropanoyl]oxypropanoyl]oxypropanoyl]oxypropanoyl]oxy-3-[(Z)-7-(ethylamino)-7-oxohept-2-enyl]cyclopentyl] (2S)-2-acetyloxypropanoate.

Molecular Properties

Compound Name[(1R,2R,3R,4S)-2-[(E,3S)-3-[(2S)-2-acetyloxypropanoyl]oxy-5-phenylpent-1-enyl]-4-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-acetyloxypropanoyl]oxypropanoyl]oxypropanoyl]oxypropanoyl]oxy-3-[(Z)-7-(ethylamino)-7-oxohept-2-enyl]cyclopentyl] (2S)-2-acetyloxypropanoate
PubChem CID158044291
Molecular FormulaC49H67NO19
Molecular Weight974.06 g/mol
Exact Mass973.43
IUPAC Name[(1R,2R,3R,4S)-2-[(E,3S)-3-[(2S)-2-acetyloxypropanoyl]oxy-5-phenylpent-1-enyl]-4-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-acetyloxypropanoyl]oxypropanoyl]oxypropanoyl]oxypropanoyl]oxy-3-[(Z)-7-(ethylamino)-7-oxohept-2-enyl]cyclopentyl] (2S)-2-acetyloxypropanoate
SMILESCCNC(=O)CCC/C=C\C[C@@H]1[C@@H](/C=C/[C@H](CCc2ccccc2)OC(=O)[C@H](C)OC(C)=O)[C@H](OC(=O)[C@H](C)OC(C)=O)C[C@@H]1OC(=O)[C@H](C)OC(=O)[C@H](C)OC(=O)[C@H](C)OC(=O)[C@H](C)OC(C)=O
InChIInChI=1S/C49H67NO19/c1-11-50-43(54)22-18-13-12-17-21-39-40(26-25-38(24-23-37-19-15-14-16-20-37)67-47(58)29(3)62-35(9)52)42(69-48(59)30(4)63-36(10)53)27-41(39)68-49(60)33(7)66-46(57)32(6)65-45(56)31(5)64-44(55)28(2)61-34(8)51/h12,14-17,19-20,25-26,28-33,38-42H,11,13,18,21-24,27H2,1-10H3,(H,50,54)/b17-12-,26-25+/t28-,29-,30-,31-,32-,33-,38-,39+,40+,41-,42+/m0/s1
InChIKeyFISINHKBKILSHP-BTFJGKAASA-N
XLogP4.45
TPSA265.80 Ų
H-Bond Donors1
H-Bond Acceptors19
Rotatable Bonds27
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500974.06
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1019

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 [(1R,2R,3R,4S)-2-[(E,3S)-3-[(2S)-2-acetyloxypropanoyl]oxy-5-phenylpent-1-enyl]-4-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-acetyloxypropanoyl]oxypropanoyl]oxypropanoyl]oxypropanoyl]oxy-3-[(Z)-7-(ethylamino)-7-oxohept-2-enyl]cyclopentyl] (2S)-2-acetyloxypropanoate with MolForge

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Launch Full Analysis

Related Compounds

4-O-[(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl] 1-O-[1-[1-[(1S,2R,3R,4R)-3-[(E,3S)-3-[2-[4-[(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl]oxy-4-oxobutanoyl]oxypropanoyloxy]-5-phenylpent-1-enyl]-4-[2-[2-[4-[(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl]oxy-4-oxobutanoyl]oxypropanoyloxy]propanoyloxy]-2-[(Z)-7-(ethylamino)-7-oxohept-2-enyl]cyclopentyl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] butanedioate;4-O-[(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl] 1-O-[1-[1-[1-[(1S,2R,3R,4R)-3-[(E,3S)-3-[2-[4-[(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl]oxy-4-oxobutanoyl]oxypropanoyloxy]-5-phenylpent-1-enyl]-4-[2-[2-[2-[4-[(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl]oxy-4-oxobutanoyl]oxypropanoyloxy]propanoyloxy]propanoyloxy]-2-[(Z)-7-(ethylamino)-7-oxohept-2-enyl]cyclopentyl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] butanedioate;4-O-[(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl] 1-O-[1-[1-[1-[1-[(1S,2R,3R,4R)-3-[(E,3S)-3-[2-[4-[(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl]oxy-4-oxobutanoyl]oxypropanoyloxy]-5-phenylpent-1-enyl]-4-[2-[2-[2-[2-[4-[(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl]oxy-4-oxobutanoyl]oxypropanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]-2-[(Z)-7-(ethylamino)-7-oxohept-2-enyl]cyclopentyl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] butanedioate
CID 157155908
[(E,3S)-1-[(1R,2R,3S,5R)-2-[(Z)-7-(ethylamino)-7-oxohept-2-enyl]-3,5-dihydroxycyclopentyl]-5-phenylpent-1-en-3-yl] pentanoate
CID 58231690
[1-[(1R,2R,3S,5R)-2-[(Z)-7-(ethylamino)-7-oxohept-2-enyl]-3,5-dihydroxycyclopentyl]-5-phenylpent-1-en-3-yl] 2-prop-2-ynylpent-4-ynoate
CID 146484010
7-[(1R,2R,3R,5S)-3,5-bis(oxan-2-yloxy)-2-[(3S)-3-(oxan-2-yloxy)-5-phenylpent-1-enyl]cyclopentyl]-N-ethylhept-5-enamide
CID 91115929
[(E,3S)-1-[(1R,2R,3S,5R)-2-[(Z)-7-(ethylamino)-7-oxohept-2-enyl]-3,5-dihydroxycyclopentyl]-5-phenylpent-1-en-3-yl] 6-methoxyhexanoate
CID 58231616
[(3S)-1-[(1R,2R,3S,5R)-2-[7-(ethylamino)-7-oxohept-2-enyl]-3,5-dihydroxycyclopentyl]-5-phenylpent-1-en-3-yl] (5R)-5-nitrooxyhexanoate
CID 123591994
7-[(1R,2S,3R,5S)-3,5-dihydroxy-2-[(3S)-3-hydroxy-5-phenylpent-1-enyl]cyclopentyl]-N-ethylhept-5-enamide
CID 123932006
[(3R)-3-[7-(ethylamino)-7-oxohept-2-enyl]-4-hydroxy-2-[(3S)-3-hydroxy-5-phenylpent-1-enyl]cyclopentyl] 4-nitrooxybutyl carbonate
CID 66900280
[(E,3S)-1-[(1R,2R,3S,5R)-3-hydroxy-2-[(Z)-7-(methylamino)-7-oxohept-2-enyl]-5-(4-nitrooxybutoxycarbonyloxy)cyclopentyl]-5-phenylpent-1-en-3-yl] 4-nitrooxybutyl carbonate
CID 58231626
[(E,3S)-1-[(1R,2R,3S,5R)-2-[(Z)-7-(ethylamino)-7-oxohept-2-enyl]-3,5-dihydroxycyclopentyl]-5-phenylpent-1-en-3-yl] (1S)-2-(nitrooxymethyl)cyclopropane-1-carboxylate
CID 163654300
[(E,3S)-1-[(1R,2R,3S,5R)-2-[(Z)-7-(ethylamino)-7-oxohept-2-enyl]-3,5-dihydroxycyclopentyl]-5-phenylpent-1-en-3-yl] 3-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]propanoate;nitroxyl
CID 159207179
[1-[(1R,2R,3S,5R)-2-[7-(ethylamino)-7-oxohept-2-enyl]-3,5-dihydroxycyclopentyl]-5-phenylpent-1-en-3-yl] 5-nitrooxypentanoate
CID 66676057

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3R,4S)-2-[(E,3S)-3-[(2S)-2-acetyloxypropanoyl]oxy-5-phenylpent-1-enyl]-4-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-acetyloxypropanoyl]oxypropanoyl]oxypropanoyl]oxypropanoyl]oxy-3-[(Z)-7-(ethylamino)-7-oxohept-2-enyl]cyclopentyl] (2S)-2-acetyloxypropanoate?
The IUPAC name of [(1R,2R,3R,4S)-2-[(E,3S)-3-[(2S)-2-acetyloxypropanoyl]oxy-5-phenylpent-1-enyl]-4-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-acetyloxypropanoyl]oxypropanoyl]oxypropanoyl]oxypropanoyl]oxy-3-[(Z)-7-(ethylamino)-7-oxohept-2-enyl]cyclopentyl] (2S)-2-acetyloxypropanoate (CID 158044291) is [(1R,2R,3R,4S)-2-[(E,3S)-3-[(2S)-2-acetyloxypropanoyl]oxy-5-phenylpent-1-enyl]-4-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-acetyloxypropanoyl]oxypropanoyl]oxypropanoyl]oxypropanoyl]oxy-3-[(Z)-7-(ethylamino)-7-oxohept-2-enyl]cyclopentyl] (2S)-2-acetyloxypropanoate.
What is the SMILES notation for [(1R,2R,3R,4S)-2-[(E,3S)-3-[(2S)-2-acetyloxypropanoyl]oxy-5-phenylpent-1-enyl]-4-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-acetyloxypropanoyl]oxypropanoyl]oxypropanoyl]oxypropanoyl]oxy-3-[(Z)-7-(ethylamino)-7-oxohept-2-enyl]cyclopentyl] (2S)-2-acetyloxypropanoate?
The canonical SMILES for [(1R,2R,3R,4S)-2-[(E,3S)-3-[(2S)-2-acetyloxypropanoyl]oxy-5-phenylpent-1-enyl]-4-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-acetyloxypropanoyl]oxypropanoyl]oxypropanoyl]oxypropanoyl]oxy-3-[(Z)-7-(ethylamino)-7-oxohept-2-enyl]cyclopentyl] (2S)-2-acetyloxypropanoate is CCNC(=O)CCC/C=C\C[C@@H]1[C@@H](/C=C/[C@H](CCc2ccccc2)OC(=O)[C@H](C)OC(C)=O)[C@H](OC(=O)[C@H](C)OC(C)=O)C[C@@H]1OC(=O)[C@H](C)OC(=O)[C@H](C)OC(=O)[C@H](C)OC(=O)[C@H](C)OC(C)=O.
What is the InChIKey of [(1R,2R,3R,4S)-2-[(E,3S)-3-[(2S)-2-acetyloxypropanoyl]oxy-5-phenylpent-1-enyl]-4-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-acetyloxypropanoyl]oxypropanoyl]oxypropanoyl]oxypropanoyl]oxy-3-[(Z)-7-(ethylamino)-7-oxohept-2-enyl]cyclopentyl] (2S)-2-acetyloxypropanoate?
The InChIKey is FISINHKBKILSHP-BTFJGKAASA-N. The full InChI is InChI=1S/C49H67NO19/c1-11-50-43(54)22-18-13-12-17-21-39-40(26-25-38(24-23-37-19-15-14-16-20-37)67-47(58)29(3)62-35(9)52)42(69-48(59)30(4)63-36(10)53)27-41(39)68-49(60)33(7)66-46(57)32(6)65-45(56)31(5)64-44(55)28(2)61-34(8)51/h12,14-17,19-20,25-26,28-33,38-42H,11,13,18,21-24,27H2,1-10H3,(H,50,54)/b17-12-,26-25+/t28-,29-,30-,31-,32-,33-,38-,39+,40+,41-,42+/m0/s1.
What are the key properties of [(1R,2R,3R,4S)-2-[(E,3S)-3-[(2S)-2-acetyloxypropanoyl]oxy-5-phenylpent-1-enyl]-4-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-acetyloxypropanoyl]oxypropanoyl]oxypropanoyl]oxypropanoyl]oxy-3-[(Z)-7-(ethylamino)-7-oxohept-2-enyl]cyclopentyl] (2S)-2-acetyloxypropanoate?
[(1R,2R,3R,4S)-2-[(E,3S)-3-[(2S)-2-acetyloxypropanoyl]oxy-5-phenylpent-1-enyl]-4-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-acetyloxypropanoyl]oxypropanoyl]oxypropanoyl]oxypropanoyl]oxy-3-[(Z)-7-(ethylamino)-7-oxohept-2-enyl]cyclopentyl] (2S)-2-acetyloxypropanoate has a molecular weight of 974.06 g/mol, XLogP of 4.45, 27 rotatable bonds, 1 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,3R,4S)-2-[(E,3S)-3-[(2S)-2-acetyloxypropanoyl]oxy-5-phenylpent-1-enyl]-4-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-acetyloxypropanoyl]oxypropanoyl]oxypropanoyl]oxypropanoyl]oxy-3-[(Z)-7-(ethylamino)-7-oxohept-2-enyl]cyclopentyl] (2S)-2-acetyloxypropanoate is sourced from PubChem (CID 158044291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).