(E)-1-[(1S,2R,5S,7R,9S,11S,12S,15S,16S)-5-hydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-15-yl]-3-(3-nitrophenyl)prop-2-en-1-one

C28H35NO5 — CID 57393186

IUPAC(E)-1-[(1S,2R,5S,7R,9S,11S,12S,15S,16S)-5-hydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-15-yl]-3-(3-nitrophenyl)prop-2-en-1-one
SMILESC[C@]12CC[C@H]3[C@@H](C[C@@H]4O[C@@]45C[C@@H](O)CC[C@]35C)[C@@H]1CC[C@@H]2C(=O)/C=C/c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C28H35NO5/c1-26-12-11-22-20(15-25-28(34-25)16-19(30)10-13-27(22,28)2)21(26)7-8-23(26)24(31)9-6-17-4-3-5-18(14-17)29(32)33/h3-6,9,14,19-23,25,30H,7-8,10-13,15-16H2,1-2H3/b9-6+/t19-,20-,21-,22-,23+,25-,26-,27+,28-/m0/s1
InChIKeyDNSRJZHOCPTWTM-GZCPMLPSSA-N
MW465.59 g/mol
LogP5.33
Rot. Bonds4

About (E)-1-[(1S,2R,5S,7R,9S,11S,12S,15S,16S)-5-hydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-15-yl]-3-(3-nitrophenyl)prop-2-en-1-one

(E)-1-[(1S,2R,5S,7R,9S,11S,12S,15S,16S)-5-hydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-15-yl]-3-(3-nitrophenyl)prop-2-en-1-one (PubChem CID 57393186) has the molecular formula C28H35NO5 and a molecular weight of 465.59 g/mol. Its IUPAC name is (E)-1-[(1S,2R,5S,7R,9S,11S,12S,15S,16S)-5-hydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-15-yl]-3-(3-nitrophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[(1S,2R,5S,7R,9S,11S,12S,15S,16S)-5-hydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-15-yl]-3-(3-nitrophenyl)prop-2-en-1-one
PubChem CID57393186
Molecular FormulaC28H35NO5
Molecular Weight465.59 g/mol
Exact Mass465.25
IUPAC Name(E)-1-[(1S,2R,5S,7R,9S,11S,12S,15S,16S)-5-hydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-15-yl]-3-(3-nitrophenyl)prop-2-en-1-one
SMILESC[C@]12CC[C@H]3[C@@H](C[C@@H]4O[C@@]45C[C@@H](O)CC[C@]35C)[C@@H]1CC[C@@H]2C(=O)/C=C/c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C28H35NO5/c1-26-12-11-22-20(15-25-28(34-25)16-19(30)10-13-27(22,28)2)21(26)7-8-23(26)24(31)9-6-17-4-3-5-18(14-17)29(32)33/h3-6,9,14,19-23,25,30H,7-8,10-13,15-16H2,1-2H3/b9-6+/t19-,20-,21-,22-,23+,25-,26-,27+,28-/m0/s1
InChIKeyDNSRJZHOCPTWTM-GZCPMLPSSA-N
XLogP5.33
TPSA92.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.59
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (E)-1-[(1S,2R,5S,7R,9S,11S,12S,15S,16S)-5-hydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-15-yl]-3-(3-nitrophenyl)prop-2-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-1-[(1S,2R,5S,7R,9S,11S,12S,15S,16S)-5-hydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-15-yl]-3-(3-nitrophenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-[(1S,2R,5S,7R,9S,11S,12S,15S,16S)-5-hydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-15-yl]-3-(3-nitrophenyl)prop-2-en-1-one (CID 57393186) is (E)-1-[(1S,2R,5S,7R,9S,11S,12S,15S,16S)-5-hydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-15-yl]-3-(3-nitrophenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[(1S,2R,5S,7R,9S,11S,12S,15S,16S)-5-hydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-15-yl]-3-(3-nitrophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[(1S,2R,5S,7R,9S,11S,12S,15S,16S)-5-hydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-15-yl]-3-(3-nitrophenyl)prop-2-en-1-one is C[C@]12CC[C@H]3[C@@H](C[C@@H]4O[C@@]45C[C@@H](O)CC[C@]35C)[C@@H]1CC[C@@H]2C(=O)/C=C/c1cccc([N+](=O)[O-])c1.
What is the InChIKey of (E)-1-[(1S,2R,5S,7R,9S,11S,12S,15S,16S)-5-hydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-15-yl]-3-(3-nitrophenyl)prop-2-en-1-one?
The InChIKey is DNSRJZHOCPTWTM-GZCPMLPSSA-N. The full InChI is InChI=1S/C28H35NO5/c1-26-12-11-22-20(15-25-28(34-25)16-19(30)10-13-27(22,28)2)21(26)7-8-23(26)24(31)9-6-17-4-3-5-18(14-17)29(32)33/h3-6,9,14,19-23,25,30H,7-8,10-13,15-16H2,1-2H3/b9-6+/t19-,20-,21-,22-,23+,25-,26-,27+,28-/m0/s1.
What are the key properties of (E)-1-[(1S,2R,5S,7R,9S,11S,12S,15S,16S)-5-hydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-15-yl]-3-(3-nitrophenyl)prop-2-en-1-one?
(E)-1-[(1S,2R,5S,7R,9S,11S,12S,15S,16S)-5-hydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-15-yl]-3-(3-nitrophenyl)prop-2-en-1-one has a molecular weight of 465.59 g/mol, XLogP of 5.33, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[(1S,2R,5S,7R,9S,11S,12S,15S,16S)-5-hydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-15-yl]-3-(3-nitrophenyl)prop-2-en-1-one is sourced from PubChem (CID 57393186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).