[3-(nitrooxymethyl)phenyl] 3-[4-[2-[7-[(1R,2R,3R,5S)-2-[(3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoylamino]acetyl]oxy-3-methoxyphenyl]prop-2-enoate

C41H45ClN2O13 — CID 91265391

IUPAC[3-(nitrooxymethyl)phenyl] 3-[4-[2-[7-[(1R,2R,3R,5S)-2-[(3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoylamino]acetyl]oxy-3-methoxyphenyl]prop-2-enoate
SMILESCOc1cc(C=CC(=O)Oc2cccc(CO[N+](=O)[O-])c2)ccc1OC(=O)CNC(=O)CCCC=CC[C@@H]1[C@@H](C=C[C@@H](O)COc2cccc(Cl)c2)[C@H](O)C[C@@H]1O
InChIInChI=1S/C41H45ClN2O13/c1-53-38-21-27(15-19-40(49)56-32-11-6-8-28(20-32)25-55-44(51)52)14-18-37(38)57-41(50)24-43-39(48)13-5-3-2-4-12-33-34(36(47)23-35(33)46)17-16-30(45)26-54-31-10-7-9-29(42)22-31/h2,4,6-11,14-22,30,33-36,45-47H,3,5,12-13,23-26H2,1H3,(H,43,48)/t30-,33-,34-,35+,36-/m1/s1
InChIKeyLQJNAGODRWPWRO-BWXPVFSOSA-N
MW809.26 g/mol
LogP5.17
Rot. Bonds21

About [3-(nitrooxymethyl)phenyl] 3-[4-[2-[7-[(1R,2R,3R,5S)-2-[(3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoylamino]acetyl]oxy-3-methoxyphenyl]prop-2-enoate

[3-(nitrooxymethyl)phenyl] 3-[4-[2-[7-[(1R,2R,3R,5S)-2-[(3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoylamino]acetyl]oxy-3-methoxyphenyl]prop-2-enoate (PubChem CID 91265391) has the molecular formula C41H45ClN2O13 and a molecular weight of 809.26 g/mol. Its IUPAC name is [3-(nitrooxymethyl)phenyl] 3-[4-[2-[7-[(1R,2R,3R,5S)-2-[(3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoylamino]acetyl]oxy-3-methoxyphenyl]prop-2-enoate.

Molecular Properties

Compound Name[3-(nitrooxymethyl)phenyl] 3-[4-[2-[7-[(1R,2R,3R,5S)-2-[(3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoylamino]acetyl]oxy-3-methoxyphenyl]prop-2-enoate
PubChem CID91265391
Molecular FormulaC41H45ClN2O13
Molecular Weight809.26 g/mol
Exact Mass808.26
IUPAC Name[3-(nitrooxymethyl)phenyl] 3-[4-[2-[7-[(1R,2R,3R,5S)-2-[(3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoylamino]acetyl]oxy-3-methoxyphenyl]prop-2-enoate
SMILESCOc1cc(C=CC(=O)Oc2cccc(CO[N+](=O)[O-])c2)ccc1OC(=O)CNC(=O)CCCC=CC[C@@H]1[C@@H](C=C[C@@H](O)COc2cccc(Cl)c2)[C@H](O)C[C@@H]1O
InChIInChI=1S/C41H45ClN2O13/c1-53-38-21-27(15-19-40(49)56-32-11-6-8-28(20-32)25-55-44(51)52)14-18-37(38)57-41(50)24-43-39(48)13-5-3-2-4-12-33-34(36(47)23-35(33)46)17-16-30(45)26-54-31-10-7-9-29(42)22-31/h2,4,6-11,14-22,30,33-36,45-47H,3,5,12-13,23-26H2,1H3,(H,43,48)/t30-,33-,34-,35+,36-/m1/s1
InChIKeyLQJNAGODRWPWRO-BWXPVFSOSA-N
XLogP5.17
TPSA213.22 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds21
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500809.26
LogP ≤ 55.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [3-(nitrooxymethyl)phenyl] 3-[4-[2-[7-[(1R,2R,3R,5S)-2-[(3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoylamino]acetyl]oxy-3-methoxyphenyl]prop-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-(nitrooxymethyl)phenyl] 3-[4-[2-[7-[(1R,2R,3R,5S)-2-[(3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoylamino]acetyl]oxy-3-methoxyphenyl]prop-2-enoate?
The IUPAC name of [3-(nitrooxymethyl)phenyl] 3-[4-[2-[7-[(1R,2R,3R,5S)-2-[(3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoylamino]acetyl]oxy-3-methoxyphenyl]prop-2-enoate (CID 91265391) is [3-(nitrooxymethyl)phenyl] 3-[4-[2-[7-[(1R,2R,3R,5S)-2-[(3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoylamino]acetyl]oxy-3-methoxyphenyl]prop-2-enoate.
What is the SMILES notation for [3-(nitrooxymethyl)phenyl] 3-[4-[2-[7-[(1R,2R,3R,5S)-2-[(3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoylamino]acetyl]oxy-3-methoxyphenyl]prop-2-enoate?
The canonical SMILES for [3-(nitrooxymethyl)phenyl] 3-[4-[2-[7-[(1R,2R,3R,5S)-2-[(3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoylamino]acetyl]oxy-3-methoxyphenyl]prop-2-enoate is COc1cc(C=CC(=O)Oc2cccc(CO[N+](=O)[O-])c2)ccc1OC(=O)CNC(=O)CCCC=CC[C@@H]1[C@@H](C=C[C@@H](O)COc2cccc(Cl)c2)[C@H](O)C[C@@H]1O.
What is the InChIKey of [3-(nitrooxymethyl)phenyl] 3-[4-[2-[7-[(1R,2R,3R,5S)-2-[(3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoylamino]acetyl]oxy-3-methoxyphenyl]prop-2-enoate?
The InChIKey is LQJNAGODRWPWRO-BWXPVFSOSA-N. The full InChI is InChI=1S/C41H45ClN2O13/c1-53-38-21-27(15-19-40(49)56-32-11-6-8-28(20-32)25-55-44(51)52)14-18-37(38)57-41(50)24-43-39(48)13-5-3-2-4-12-33-34(36(47)23-35(33)46)17-16-30(45)26-54-31-10-7-9-29(42)22-31/h2,4,6-11,14-22,30,33-36,45-47H,3,5,12-13,23-26H2,1H3,(H,43,48)/t30-,33-,34-,35+,36-/m1/s1.
What are the key properties of [3-(nitrooxymethyl)phenyl] 3-[4-[2-[7-[(1R,2R,3R,5S)-2-[(3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoylamino]acetyl]oxy-3-methoxyphenyl]prop-2-enoate?
[3-(nitrooxymethyl)phenyl] 3-[4-[2-[7-[(1R,2R,3R,5S)-2-[(3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoylamino]acetyl]oxy-3-methoxyphenyl]prop-2-enoate has a molecular weight of 809.26 g/mol, XLogP of 5.17, 21 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(nitrooxymethyl)phenyl] 3-[4-[2-[7-[(1R,2R,3R,5S)-2-[(3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoylamino]acetyl]oxy-3-methoxyphenyl]prop-2-enoate is sourced from PubChem (CID 91265391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).