2-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoyl-methylamino]ethyl nitrate

C26H40N2O7 — CID 90736560

IUPAC2-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoyl-methylamino]ethyl nitrate
SMILESCN(CCO[N+](=O)[O-])C(=O)CCCC=CC[C@@H]1[C@@H](CC[C@@H](O)CCc2ccccc2)[C@H](O)C[C@@H]1O
InChIInChI=1S/C26H40N2O7/c1-27(17-18-35-28(33)34)26(32)12-8-3-2-7-11-22-23(25(31)19-24(22)30)16-15-21(29)14-13-20-9-5-4-6-10-20/h2,4-7,9-10,21-25,29-31H,3,8,11-19H2,1H3/t21-,22+,23+,24-,25+/m0/s1
InChIKeyDARLXRVUBCJGHF-VCDBXAJLSA-N
MW492.61 g/mol
LogP2.90
Rot. Bonds16

About 2-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoyl-methylamino]ethyl nitrate

2-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoyl-methylamino]ethyl nitrate (PubChem CID 90736560) has the molecular formula C26H40N2O7 and a molecular weight of 492.61 g/mol. Its IUPAC name is 2-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoyl-methylamino]ethyl nitrate.

Molecular Properties

Compound Name2-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoyl-methylamino]ethyl nitrate
PubChem CID90736560
Molecular FormulaC26H40N2O7
Molecular Weight492.61 g/mol
Exact Mass492.28
IUPAC Name2-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoyl-methylamino]ethyl nitrate
SMILESCN(CCO[N+](=O)[O-])C(=O)CCCC=CC[C@@H]1[C@@H](CC[C@@H](O)CCc2ccccc2)[C@H](O)C[C@@H]1O
InChIInChI=1S/C26H40N2O7/c1-27(17-18-35-28(33)34)26(32)12-8-3-2-7-11-22-23(25(31)19-24(22)30)16-15-21(29)14-13-20-9-5-4-6-10-20/h2,4-7,9-10,21-25,29-31H,3,8,11-19H2,1H3/t21-,22+,23+,24-,25+/m0/s1
InChIKeyDARLXRVUBCJGHF-VCDBXAJLSA-N
XLogP2.90
TPSA133.37 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.61
LogP ≤ 52.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

4-nitrooxybutyl (Z)-7-[(1S,2R,3S,5S)-3,5-dihydroxy-2-(3-hydroxy-5-phenylpentyl)cyclopentyl]hept-5-enoate
CID 68599432
6-nitrooxyhexyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate
CID 11353146
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
[2-(nitrooxymethyl)phenyl]methyl 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate
CID 91064318
1-nitrooxypropan-2-yl 2-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoylamino]propanoate
CID 90769406
7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-hydroxy-5-phenylpentyl)cyclopentyl]hept-5-enoic acid;dihydrochloride
CID 138503362
1-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoylamino]propan-2-yl nitrate
CID 90817304
propyl (E)-7-[3,5-dihydroxy-2-(3-hydroxy-5-phenylpentyl)cyclopentyl]hept-5-enoate
CID 21057375
2-[2-[2-[(Z)-7-[(1S,2S,3S,5R)-3,5-dihydroxy-2-[(3S)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoyl]oxyethoxy]ethoxy]ethyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate
CID 157026745
acetic acid;2-(diethylamino)ethyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate
CID 24856666
2-hydroxypropyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate
CID 70946574
4-[(Z)-hept-2-enyl]-5-(3-hydroxy-5-phenylpentyl)cyclopentane-1,3-diol
CID 91525648

Frequently Asked Questions

What is the IUPAC name of 2-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoyl-methylamino]ethyl nitrate?
The IUPAC name of 2-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoyl-methylamino]ethyl nitrate (CID 90736560) is 2-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoyl-methylamino]ethyl nitrate.
What is the SMILES notation for 2-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoyl-methylamino]ethyl nitrate?
The canonical SMILES for 2-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoyl-methylamino]ethyl nitrate is CN(CCO[N+](=O)[O-])C(=O)CCCC=CC[C@@H]1[C@@H](CC[C@@H](O)CCc2ccccc2)[C@H](O)C[C@@H]1O.
What is the InChIKey of 2-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoyl-methylamino]ethyl nitrate?
The InChIKey is DARLXRVUBCJGHF-VCDBXAJLSA-N. The full InChI is InChI=1S/C26H40N2O7/c1-27(17-18-35-28(33)34)26(32)12-8-3-2-7-11-22-23(25(31)19-24(22)30)16-15-21(29)14-13-20-9-5-4-6-10-20/h2,4-7,9-10,21-25,29-31H,3,8,11-19H2,1H3/t21-,22+,23+,24-,25+/m0/s1.
What are the key properties of 2-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoyl-methylamino]ethyl nitrate?
2-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoyl-methylamino]ethyl nitrate has a molecular weight of 492.61 g/mol, XLogP of 2.90, 16 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoyl-methylamino]ethyl nitrate is sourced from PubChem (CID 90736560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).