[(3R)-3-[7-(ethylamino)-7-oxohept-2-enyl]-4-hydroxy-2-[(3S)-3-hydroxy-5-phenylpent-1-enyl]cyclopentyl] 4-nitrooxybutyl carbonate

C30H44N2O9 — CID 66900280

IUPAC[(3R)-3-[7-(ethylamino)-7-oxohept-2-enyl]-4-hydroxy-2-[(3S)-3-hydroxy-5-phenylpent-1-enyl]cyclopentyl] 4-nitrooxybutyl carbonate
SMILESCCNC(=O)CCCC=CC[C@H]1C(O)CC(OC(=O)OCCCCO[N+](=O)[O-])C1C=C[C@@H](O)CCc1ccccc1
InChIInChI=1S/C30H44N2O9/c1-2-31-29(35)15-9-4-3-8-14-25-26(19-18-24(33)17-16-23-12-6-5-7-13-23)28(22-27(25)34)41-30(36)39-20-10-11-21-40-32(37)38/h3,5-8,12-13,18-19,24-28,33-34H,2,4,9-11,14-17,20-22H2,1H3,(H,31,35)/t24-,25+,26?,27?,28?/m0/s1
InChIKeyCHBOIJXGRROYDV-VMMDCFEISA-N
MW576.69 g/mol
LogP4.30
Rot. Bonds19

About [(3R)-3-[7-(ethylamino)-7-oxohept-2-enyl]-4-hydroxy-2-[(3S)-3-hydroxy-5-phenylpent-1-enyl]cyclopentyl] 4-nitrooxybutyl carbonate

[(3R)-3-[7-(ethylamino)-7-oxohept-2-enyl]-4-hydroxy-2-[(3S)-3-hydroxy-5-phenylpent-1-enyl]cyclopentyl] 4-nitrooxybutyl carbonate (PubChem CID 66900280) has the molecular formula C30H44N2O9 and a molecular weight of 576.69 g/mol. Its IUPAC name is [(3R)-3-[7-(ethylamino)-7-oxohept-2-enyl]-4-hydroxy-2-[(3S)-3-hydroxy-5-phenylpent-1-enyl]cyclopentyl] 4-nitrooxybutyl carbonate.

Molecular Properties

Compound Name[(3R)-3-[7-(ethylamino)-7-oxohept-2-enyl]-4-hydroxy-2-[(3S)-3-hydroxy-5-phenylpent-1-enyl]cyclopentyl] 4-nitrooxybutyl carbonate
PubChem CID66900280
Molecular FormulaC30H44N2O9
Molecular Weight576.69 g/mol
Exact Mass576.30
IUPAC Name[(3R)-3-[7-(ethylamino)-7-oxohept-2-enyl]-4-hydroxy-2-[(3S)-3-hydroxy-5-phenylpent-1-enyl]cyclopentyl] 4-nitrooxybutyl carbonate
SMILESCCNC(=O)CCCC=CC[C@H]1C(O)CC(OC(=O)OCCCCO[N+](=O)[O-])C1C=C[C@@H](O)CCc1ccccc1
InChIInChI=1S/C30H44N2O9/c1-2-31-29(35)15-9-4-3-8-14-25-26(19-18-24(33)17-16-23-12-6-5-7-13-23)28(22-27(25)34)41-30(36)39-20-10-11-21-40-32(37)38/h3,5-8,12-13,18-19,24-28,33-34H,2,4,9-11,14-17,20-22H2,1H3,(H,31,35)/t24-,25+,26?,27?,28?/m0/s1
InChIKeyCHBOIJXGRROYDV-VMMDCFEISA-N
XLogP4.30
TPSA157.46 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.69
LogP ≤ 54.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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

[(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
7-[(1R,2S,3R,5S)-3,5-dihydroxy-2-[(3S)-3-hydroxy-5-phenylpent-1-enyl]cyclopentyl]-N-ethylhept-5-enamide
CID 123932006
[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
N-(cyclopropylmethyl)-7-[3,5-dihydroxy-2-(3-hydroxy-5-phenylpent-1-enyl)cyclopentyl]hept-5-enamide
CID 53393950
4-[[(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoyl]amino]butyl nitrate
CID 15942121
7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-5-phenylpent-1-enyl]cyclopentyl]hept-5-enamide
CID 134688569
(Z)-7-[(1S,2S,3S,5R)-3,5-dihydroxy-2-[(E)-5-phenylpent-1-enyl]cyclopentyl]-N-ethylhept-5-enamide
CID 174048671
4-nitrooxybutyl (Z)-7-[(1S,2R,3S,5S)-3,5-dihydroxy-2-(3-hydroxy-5-phenylpentyl)cyclopentyl]hept-5-enoate
CID 68599432
(Z)-7-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-5-phenylpent-1-enyl]cyclopentyl]hept-5-enoic acid
CID 91885972
[(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

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-[7-(ethylamino)-7-oxohept-2-enyl]-4-hydroxy-2-[(3S)-3-hydroxy-5-phenylpent-1-enyl]cyclopentyl] 4-nitrooxybutyl carbonate?
The IUPAC name of [(3R)-3-[7-(ethylamino)-7-oxohept-2-enyl]-4-hydroxy-2-[(3S)-3-hydroxy-5-phenylpent-1-enyl]cyclopentyl] 4-nitrooxybutyl carbonate (CID 66900280) is [(3R)-3-[7-(ethylamino)-7-oxohept-2-enyl]-4-hydroxy-2-[(3S)-3-hydroxy-5-phenylpent-1-enyl]cyclopentyl] 4-nitrooxybutyl carbonate.
What is the SMILES notation for [(3R)-3-[7-(ethylamino)-7-oxohept-2-enyl]-4-hydroxy-2-[(3S)-3-hydroxy-5-phenylpent-1-enyl]cyclopentyl] 4-nitrooxybutyl carbonate?
The canonical SMILES for [(3R)-3-[7-(ethylamino)-7-oxohept-2-enyl]-4-hydroxy-2-[(3S)-3-hydroxy-5-phenylpent-1-enyl]cyclopentyl] 4-nitrooxybutyl carbonate is CCNC(=O)CCCC=CC[C@H]1C(O)CC(OC(=O)OCCCCO[N+](=O)[O-])C1C=C[C@@H](O)CCc1ccccc1.
What is the InChIKey of [(3R)-3-[7-(ethylamino)-7-oxohept-2-enyl]-4-hydroxy-2-[(3S)-3-hydroxy-5-phenylpent-1-enyl]cyclopentyl] 4-nitrooxybutyl carbonate?
The InChIKey is CHBOIJXGRROYDV-VMMDCFEISA-N. The full InChI is InChI=1S/C30H44N2O9/c1-2-31-29(35)15-9-4-3-8-14-25-26(19-18-24(33)17-16-23-12-6-5-7-13-23)28(22-27(25)34)41-30(36)39-20-10-11-21-40-32(37)38/h3,5-8,12-13,18-19,24-28,33-34H,2,4,9-11,14-17,20-22H2,1H3,(H,31,35)/t24-,25+,26?,27?,28?/m0/s1.
What are the key properties of [(3R)-3-[7-(ethylamino)-7-oxohept-2-enyl]-4-hydroxy-2-[(3S)-3-hydroxy-5-phenylpent-1-enyl]cyclopentyl] 4-nitrooxybutyl carbonate?
[(3R)-3-[7-(ethylamino)-7-oxohept-2-enyl]-4-hydroxy-2-[(3S)-3-hydroxy-5-phenylpent-1-enyl]cyclopentyl] 4-nitrooxybutyl carbonate has a molecular weight of 576.69 g/mol, XLogP of 4.30, 19 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-[7-(ethylamino)-7-oxohept-2-enyl]-4-hydroxy-2-[(3S)-3-hydroxy-5-phenylpent-1-enyl]cyclopentyl] 4-nitrooxybutyl carbonate is sourced from PubChem (CID 66900280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).