ethyl 1-[2-hydroxy-2-[(2R,5R,7S,10S,11S,14S)-5-hydroxy-17-imino-2-(methoxymethyl)-11-methyl-14-tricyclo[8.7.0.02,7]heptadecanyl]ethyl]pyrazole-3-carboxylate

C28H45N3O5 — CID 163479260

IUPACethyl 1-[2-hydroxy-2-[(2R,5R,7S,10S,11S,14S)-5-hydroxy-17-imino-2-(methoxymethyl)-11-methyl-14-tricyclo[8.7.0.02,7]heptadecanyl]ethyl]pyrazole-3-carboxylate
SMILES[H]/N=C1\CC[C@@H](C(O)Cn2ccc(C(=O)OCC)n2)CC[C@H](C)[C@@H]2CC[C@H]3C[C@H](O)CC[C@]3(COC)C12
InChIInChI=1S/C28H45N3O5/c1-4-36-27(34)24-12-14-31(30-24)16-25(33)19-6-5-18(2)22-9-8-20-15-21(32)11-13-28(20,17-35-3)26(22)23(29)10-7-19/h12,14,18-22,25-26,29,32-33H,4-11,13,15-17H2,1-3H3/b29-23+/t18-,19-,20-,21+,22-,25?,26?,28+/m0/s1
InChIKeyCDCSJEPDANYOQW-WNYBFIETSA-N
MW503.68 g/mol
LogP4.09
Rot. Bonds7

About ethyl 1-[2-hydroxy-2-[(2R,5R,7S,10S,11S,14S)-5-hydroxy-17-imino-2-(methoxymethyl)-11-methyl-14-tricyclo[8.7.0.02,7]heptadecanyl]ethyl]pyrazole-3-carboxylate

ethyl 1-[2-hydroxy-2-[(2R,5R,7S,10S,11S,14S)-5-hydroxy-17-imino-2-(methoxymethyl)-11-methyl-14-tricyclo[8.7.0.02,7]heptadecanyl]ethyl]pyrazole-3-carboxylate (PubChem CID 163479260) has the molecular formula C28H45N3O5 and a molecular weight of 503.68 g/mol. Its IUPAC name is ethyl 1-[2-hydroxy-2-[(2R,5R,7S,10S,11S,14S)-5-hydroxy-17-imino-2-(methoxymethyl)-11-methyl-14-tricyclo[8.7.0.02,7]heptadecanyl]ethyl]pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-hydroxy-2-[(2R,5R,7S,10S,11S,14S)-5-hydroxy-17-imino-2-(methoxymethyl)-11-methyl-14-tricyclo[8.7.0.02,7]heptadecanyl]ethyl]pyrazole-3-carboxylate
PubChem CID163479260
Molecular FormulaC28H45N3O5
Molecular Weight503.68 g/mol
Exact Mass503.34
IUPAC Nameethyl 1-[2-hydroxy-2-[(2R,5R,7S,10S,11S,14S)-5-hydroxy-17-imino-2-(methoxymethyl)-11-methyl-14-tricyclo[8.7.0.02,7]heptadecanyl]ethyl]pyrazole-3-carboxylate
SMILES[H]/N=C1\CC[C@@H](C(O)Cn2ccc(C(=O)OCC)n2)CC[C@H](C)[C@@H]2CC[C@H]3C[C@H](O)CC[C@]3(COC)C12
InChIInChI=1S/C28H45N3O5/c1-4-36-27(34)24-12-14-31(30-24)16-25(33)19-6-5-18(2)22-9-8-20-15-21(32)11-13-28(20,17-35-3)26(22)23(29)10-7-19/h12,14,18-22,25-26,29,32-33H,4-11,13,15-17H2,1-3H3/b29-23+/t18-,19-,20-,21+,22-,25?,26?,28+/m0/s1
InChIKeyCDCSJEPDANYOQW-WNYBFIETSA-N
XLogP4.09
TPSA117.66 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.68
LogP ≤ 54.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze ethyl 1-[2-hydroxy-2-[(2R,5R,7S,10S,11S,14S)-5-hydroxy-17-imino-2-(methoxymethyl)-11-methyl-14-tricyclo[8.7.0.02,7]heptadecanyl]ethyl]pyrazole-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-hydroxy-2-[(2R,5R,7S,10S,11S,14S)-5-hydroxy-17-imino-2-(methoxymethyl)-11-methyl-14-tricyclo[8.7.0.02,7]heptadecanyl]ethyl]pyrazole-3-carboxylate?
The IUPAC name of ethyl 1-[2-hydroxy-2-[(2R,5R,7S,10S,11S,14S)-5-hydroxy-17-imino-2-(methoxymethyl)-11-methyl-14-tricyclo[8.7.0.02,7]heptadecanyl]ethyl]pyrazole-3-carboxylate (CID 163479260) is ethyl 1-[2-hydroxy-2-[(2R,5R,7S,10S,11S,14S)-5-hydroxy-17-imino-2-(methoxymethyl)-11-methyl-14-tricyclo[8.7.0.02,7]heptadecanyl]ethyl]pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 1-[2-hydroxy-2-[(2R,5R,7S,10S,11S,14S)-5-hydroxy-17-imino-2-(methoxymethyl)-11-methyl-14-tricyclo[8.7.0.02,7]heptadecanyl]ethyl]pyrazole-3-carboxylate?
The canonical SMILES for ethyl 1-[2-hydroxy-2-[(2R,5R,7S,10S,11S,14S)-5-hydroxy-17-imino-2-(methoxymethyl)-11-methyl-14-tricyclo[8.7.0.02,7]heptadecanyl]ethyl]pyrazole-3-carboxylate is [H]/N=C1\CC[C@@H](C(O)Cn2ccc(C(=O)OCC)n2)CC[C@H](C)[C@@H]2CC[C@H]3C[C@H](O)CC[C@]3(COC)C12.
What is the InChIKey of ethyl 1-[2-hydroxy-2-[(2R,5R,7S,10S,11S,14S)-5-hydroxy-17-imino-2-(methoxymethyl)-11-methyl-14-tricyclo[8.7.0.02,7]heptadecanyl]ethyl]pyrazole-3-carboxylate?
The InChIKey is CDCSJEPDANYOQW-WNYBFIETSA-N. The full InChI is InChI=1S/C28H45N3O5/c1-4-36-27(34)24-12-14-31(30-24)16-25(33)19-6-5-18(2)22-9-8-20-15-21(32)11-13-28(20,17-35-3)26(22)23(29)10-7-19/h12,14,18-22,25-26,29,32-33H,4-11,13,15-17H2,1-3H3/b29-23+/t18-,19-,20-,21+,22-,25?,26?,28+/m0/s1.
What are the key properties of ethyl 1-[2-hydroxy-2-[(2R,5R,7S,10S,11S,14S)-5-hydroxy-17-imino-2-(methoxymethyl)-11-methyl-14-tricyclo[8.7.0.02,7]heptadecanyl]ethyl]pyrazole-3-carboxylate?
ethyl 1-[2-hydroxy-2-[(2R,5R,7S,10S,11S,14S)-5-hydroxy-17-imino-2-(methoxymethyl)-11-methyl-14-tricyclo[8.7.0.02,7]heptadecanyl]ethyl]pyrazole-3-carboxylate has a molecular weight of 503.68 g/mol, XLogP of 4.09, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-hydroxy-2-[(2R,5R,7S,10S,11S,14S)-5-hydroxy-17-imino-2-(methoxymethyl)-11-methyl-14-tricyclo[8.7.0.02,7]heptadecanyl]ethyl]pyrazole-3-carboxylate is sourced from PubChem (CID 163479260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).