oxiran-2-ylmethyl 14,16-dihydroxy-5,9,15-trimethyl-19-propan-2-yl-15-azapentacyclo[10.5.2.01,10.04,9.013,17]nonadeca-13,16,18-triene-5-carboxylate

C28H39NO5 — CID 123635522

IUPACoxiran-2-ylmethyl 14,16-dihydroxy-5,9,15-trimethyl-19-propan-2-yl-15-azapentacyclo[10.5.2.01,10.04,9.013,17]nonadeca-13,16,18-triene-5-carboxylate
SMILESCC(C)C1=CC23CCC4C(C)(C(=O)OCC5CO5)CCCC4(C)C2CC1c1c3c(O)n(C)c1O
InChIInChI=1S/C28H39NO5/c1-15(2)18-12-28-10-7-19-26(3,8-6-9-27(19,4)25(32)34-14-16-13-33-16)20(28)11-17(18)21-22(28)24(31)29(5)23(21)30/h12,15-17,19-20,30-31H,6-11,13-14H2,1-5H3
InChIKeyUFNJNWCLIMJZOA-UHFFFAOYSA-N
MW469.62 g/mol
LogP4.92
Rot. Bonds4

About oxiran-2-ylmethyl 14,16-dihydroxy-5,9,15-trimethyl-19-propan-2-yl-15-azapentacyclo[10.5.2.01,10.04,9.013,17]nonadeca-13,16,18-triene-5-carboxylate

oxiran-2-ylmethyl 14,16-dihydroxy-5,9,15-trimethyl-19-propan-2-yl-15-azapentacyclo[10.5.2.01,10.04,9.013,17]nonadeca-13,16,18-triene-5-carboxylate (PubChem CID 123635522) has the molecular formula C28H39NO5 and a molecular weight of 469.62 g/mol. Its IUPAC name is oxiran-2-ylmethyl 14,16-dihydroxy-5,9,15-trimethyl-19-propan-2-yl-15-azapentacyclo[10.5.2.01,10.04,9.013,17]nonadeca-13,16,18-triene-5-carboxylate.

Molecular Properties

Compound Nameoxiran-2-ylmethyl 14,16-dihydroxy-5,9,15-trimethyl-19-propan-2-yl-15-azapentacyclo[10.5.2.01,10.04,9.013,17]nonadeca-13,16,18-triene-5-carboxylate
PubChem CID123635522
Molecular FormulaC28H39NO5
Molecular Weight469.62 g/mol
Exact Mass469.28
IUPAC Nameoxiran-2-ylmethyl 14,16-dihydroxy-5,9,15-trimethyl-19-propan-2-yl-15-azapentacyclo[10.5.2.01,10.04,9.013,17]nonadeca-13,16,18-triene-5-carboxylate
SMILESCC(C)C1=CC23CCC4C(C)(C(=O)OCC5CO5)CCCC4(C)C2CC1c1c3c(O)n(C)c1O
InChIInChI=1S/C28H39NO5/c1-15(2)18-12-28-10-7-19-26(3,8-6-9-27(19,4)25(32)34-14-16-13-33-16)20(28)11-17(18)21-22(28)24(31)29(5)23(21)30/h12,15-17,19-20,30-31H,6-11,13-14H2,1-5H3
InChIKeyUFNJNWCLIMJZOA-UHFFFAOYSA-N
XLogP4.92
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.62
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze oxiran-2-ylmethyl 14,16-dihydroxy-5,9,15-trimethyl-19-propan-2-yl-15-azapentacyclo[10.5.2.01,10.04,9.013,17]nonadeca-13,16,18-triene-5-carboxylate with MolForge

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Related Compounds

[1-(3,5-Dihydroxy-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-trien-4-yl)-3-(4-propylpiperazin-1-yl)propan-2-yl] hexadecanoate
CID 53813250
14,16-Dihydroxy-5,9,20-trimethyl-15-(2-sulfooxyethyl)-15-azahexacyclo[10.5.4.01,10.04,9.013,17.018,21]henicosa-13,16-diene-5-carboxylic acid
CID 123224608
1-O-[2-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)ethyl] 10-O-[(3S,10S,13R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] decanedioate
CID 123396409

Frequently Asked Questions

What is the IUPAC name of oxiran-2-ylmethyl 14,16-dihydroxy-5,9,15-trimethyl-19-propan-2-yl-15-azapentacyclo[10.5.2.01,10.04,9.013,17]nonadeca-13,16,18-triene-5-carboxylate?
The IUPAC name of oxiran-2-ylmethyl 14,16-dihydroxy-5,9,15-trimethyl-19-propan-2-yl-15-azapentacyclo[10.5.2.01,10.04,9.013,17]nonadeca-13,16,18-triene-5-carboxylate (CID 123635522) is oxiran-2-ylmethyl 14,16-dihydroxy-5,9,15-trimethyl-19-propan-2-yl-15-azapentacyclo[10.5.2.01,10.04,9.013,17]nonadeca-13,16,18-triene-5-carboxylate.
What is the SMILES notation for oxiran-2-ylmethyl 14,16-dihydroxy-5,9,15-trimethyl-19-propan-2-yl-15-azapentacyclo[10.5.2.01,10.04,9.013,17]nonadeca-13,16,18-triene-5-carboxylate?
The canonical SMILES for oxiran-2-ylmethyl 14,16-dihydroxy-5,9,15-trimethyl-19-propan-2-yl-15-azapentacyclo[10.5.2.01,10.04,9.013,17]nonadeca-13,16,18-triene-5-carboxylate is CC(C)C1=CC23CCC4C(C)(C(=O)OCC5CO5)CCCC4(C)C2CC1c1c3c(O)n(C)c1O.
What is the InChIKey of oxiran-2-ylmethyl 14,16-dihydroxy-5,9,15-trimethyl-19-propan-2-yl-15-azapentacyclo[10.5.2.01,10.04,9.013,17]nonadeca-13,16,18-triene-5-carboxylate?
The InChIKey is UFNJNWCLIMJZOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39NO5/c1-15(2)18-12-28-10-7-19-26(3,8-6-9-27(19,4)25(32)34-14-16-13-33-16)20(28)11-17(18)21-22(28)24(31)29(5)23(21)30/h12,15-17,19-20,30-31H,6-11,13-14H2,1-5H3.
What are the key properties of oxiran-2-ylmethyl 14,16-dihydroxy-5,9,15-trimethyl-19-propan-2-yl-15-azapentacyclo[10.5.2.01,10.04,9.013,17]nonadeca-13,16,18-triene-5-carboxylate?
oxiran-2-ylmethyl 14,16-dihydroxy-5,9,15-trimethyl-19-propan-2-yl-15-azapentacyclo[10.5.2.01,10.04,9.013,17]nonadeca-13,16,18-triene-5-carboxylate has a molecular weight of 469.62 g/mol, XLogP of 4.92, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for oxiran-2-ylmethyl 14,16-dihydroxy-5,9,15-trimethyl-19-propan-2-yl-15-azapentacyclo[10.5.2.01,10.04,9.013,17]nonadeca-13,16,18-triene-5-carboxylate is sourced from PubChem (CID 123635522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).