[(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

C34H49N3O14 — CID 58231626

IUPAC[(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
SMILESCNC(=O)CCC/C=C\C[C@@H]1[C@@H](/C=C/[C@H](CCc2ccccc2)OC(=O)OCCCCO[N+](=O)[O-])[C@H](OC(=O)OCCCCO[N+](=O)[O-])C[C@@H]1O
InChIInChI=1S/C34H49N3O14/c1-35-32(39)16-8-3-2-7-15-28-29(31(25-30(28)38)51-34(41)47-22-10-12-24-49-37(44)45)20-19-27(18-17-26-13-5-4-6-14-26)50-33(40)46-21-9-11-23-48-36(42)43/h2,4-7,13-14,19-20,27-31,38H,3,8-12,15-18,21-25H2,1H3,(H,35,39)/b7-2-,20-19+/t27-,28+,29+,30-,31+/m0/s1
InChIKeyAUUDFXXYZXUGQT-NWPPVBJRSA-N
MW723.77 g/mol
LogP5.06
Rot. Bonds25

About [(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

[(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 (PubChem CID 58231626) has the molecular formula C34H49N3O14 and a molecular weight of 723.77 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID58231626
Molecular FormulaC34H49N3O14
Molecular Weight723.77 g/mol
Exact Mass723.32
IUPAC Name[(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
SMILESCNC(=O)CCC/C=C\C[C@@H]1[C@@H](/C=C/[C@H](CCc2ccccc2)OC(=O)OCCCCO[N+](=O)[O-])[C@H](OC(=O)OCCCCO[N+](=O)[O-])C[C@@H]1O
InChIInChI=1S/C34H49N3O14/c1-35-32(39)16-8-3-2-7-15-28-29(31(25-30(28)38)51-34(41)47-22-10-12-24-49-37(44)45)20-19-27(18-17-26-13-5-4-6-14-26)50-33(40)46-21-9-11-23-48-36(42)43/h2,4-7,13-14,19-20,27-31,38H,3,8-12,15-18,21-25H2,1H3,(H,35,39)/b7-2-,20-19+/t27-,28+,29+,30-,31+/m0/s1
InChIKeyAUUDFXXYZXUGQT-NWPPVBJRSA-N
XLogP5.06
TPSA225.13 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds25
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500723.77
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(3R)-3-[7-(ethylamino)-7-oxohept-2-enyl]-4-hydroxy-2-[(3S)-3-hydroxy-5-phenylpent-1-enyl]cyclopentyl] 4-nitrooxybutyl carbonate
CID 66900280
[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
[(E)-1-[(1R,2R,3S,5R)-2-[(Z)-7-(ethylamino)-7-oxohept-2-enyl]-3,5-dihydroxycyclopentyl]-5-phenylpent-1-en-3-yl] 6-nitrooxyhexanoate
CID 143889050
[(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
[(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
[(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
[(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
[(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
4-nitrooxybutyl (Z)-7-[(1S,2R,3S,5S)-3,5-dihydroxy-2-(3-hydroxy-5-phenylpentyl)cyclopentyl]hept-5-enoate
CID 68599432
[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
6-nitrooxyhexyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate
CID 11353146
[(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

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CNC(=O)CCC/C=C\C[C@@H]1[C@@H](/C=C/[C@H](CCc2ccccc2)OC(=O)OCCCCO[N+](=O)[O-])[C@H](OC(=O)OCCCCO[N+](=O)[O-])C[C@@H]1O.
What is the InChIKey of [(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?
The InChIKey is AUUDFXXYZXUGQT-NWPPVBJRSA-N. The full InChI is InChI=1S/C34H49N3O14/c1-35-32(39)16-8-3-2-7-15-28-29(31(25-30(28)38)51-34(41)47-22-10-12-24-49-37(44)45)20-19-27(18-17-26-13-5-4-6-14-26)50-33(40)46-21-9-11-23-48-36(42)43/h2,4-7,13-14,19-20,27-31,38H,3,8-12,15-18,21-25H2,1H3,(H,35,39)/b7-2-,20-19+/t27-,28+,29+,30-,31+/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 723.77 g/mol, XLogP of 5.06, 25 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 58231626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).