[(1R,2S,3S,5R,6R,8S,10S,12S,13S,14S,16R,17S,18R,19S)-19-benzyl-6-hydroxy-6,8,16,17-tetramethyl-7,21-dioxo-4,11,15-trioxa-20-azahexacyclo[11.8.0.01,18.03,5.010,12.014,16]henicosan-2-yl] acetate

C30H37NO8 — CID 162863874

IUPAC[(1R,2S,3S,5R,6R,8S,10S,12S,13S,14S,16R,17S,18R,19S)-19-benzyl-6-hydroxy-6,8,16,17-tetramethyl-7,21-dioxo-4,11,15-trioxa-20-azahexacyclo[11.8.0.01,18.03,5.010,12.014,16]henicosan-2-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H]2O[C@H]2[C@@](C)(O)C(=O)[C@@H](C)C[C@@H]2O[C@H]2[C@H]2[C@@H]3O[C@]3(C)[C@@H](C)[C@H]3[C@H](Cc4ccccc4)NC(=O)C321
InChIInChI=1S/C30H37NO8/c1-13-11-18-21(37-18)20-24-29(5,39-24)14(2)19-17(12-16-9-7-6-8-10-16)31-27(34)30(19,20)26(36-15(3)32)22-25(38-22)28(4,35)23(13)33/h6-10,13-14,17-22,24-26,35H,11-12H2,1-5H3,(H,31,34)/t13-,14-,17-,18-,19-,20-,21+,22+,24-,25+,26+,28-,29+,30?/m0/s1
InChIKeyDMPLSVXMELJNKE-QOIHODEFSA-N
MW539.63 g/mol
LogP1.58
Rot. Bonds3

About [(1R,2S,3S,5R,6R,8S,10S,12S,13S,14S,16R,17S,18R,19S)-19-benzyl-6-hydroxy-6,8,16,17-tetramethyl-7,21-dioxo-4,11,15-trioxa-20-azahexacyclo[11.8.0.01,18.03,5.010,12.014,16]henicosan-2-yl] acetate

[(1R,2S,3S,5R,6R,8S,10S,12S,13S,14S,16R,17S,18R,19S)-19-benzyl-6-hydroxy-6,8,16,17-tetramethyl-7,21-dioxo-4,11,15-trioxa-20-azahexacyclo[11.8.0.01,18.03,5.010,12.014,16]henicosan-2-yl] acetate (PubChem CID 162863874) has the molecular formula C30H37NO8 and a molecular weight of 539.63 g/mol. Its IUPAC name is [(1R,2S,3S,5R,6R,8S,10S,12S,13S,14S,16R,17S,18R,19S)-19-benzyl-6-hydroxy-6,8,16,17-tetramethyl-7,21-dioxo-4,11,15-trioxa-20-azahexacyclo[11.8.0.01,18.03,5.010,12.014,16]henicosan-2-yl] acetate.

Molecular Properties

Compound Name[(1R,2S,3S,5R,6R,8S,10S,12S,13S,14S,16R,17S,18R,19S)-19-benzyl-6-hydroxy-6,8,16,17-tetramethyl-7,21-dioxo-4,11,15-trioxa-20-azahexacyclo[11.8.0.01,18.03,5.010,12.014,16]henicosan-2-yl] acetate
PubChem CID162863874
Molecular FormulaC30H37NO8
Molecular Weight539.63 g/mol
Exact Mass539.25
IUPAC Name[(1R,2S,3S,5R,6R,8S,10S,12S,13S,14S,16R,17S,18R,19S)-19-benzyl-6-hydroxy-6,8,16,17-tetramethyl-7,21-dioxo-4,11,15-trioxa-20-azahexacyclo[11.8.0.01,18.03,5.010,12.014,16]henicosan-2-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H]2O[C@H]2[C@@](C)(O)C(=O)[C@@H](C)C[C@@H]2O[C@H]2[C@H]2[C@@H]3O[C@]3(C)[C@@H](C)[C@H]3[C@H](Cc4ccccc4)NC(=O)C321
InChIInChI=1S/C30H37NO8/c1-13-11-18-21(37-18)20-24-29(5,39-24)14(2)19-17(12-16-9-7-6-8-10-16)31-27(34)30(19,20)26(36-15(3)32)22-25(38-22)28(4,35)23(13)33/h6-10,13-14,17-22,24-26,35H,11-12H2,1-5H3,(H,31,34)/t13-,14-,17-,18-,19-,20-,21+,22+,24-,25+,26+,28-,29+,30?/m0/s1
InChIKeyDMPLSVXMELJNKE-QOIHODEFSA-N
XLogP1.58
TPSA130.29 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.63
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(1R,2S,3S,5R,6R,8S,10S,12S,13S,14S,16R,17S,18R,19S)-19-benzyl-6-hydroxy-6,8,16,17-tetramethyl-7,21-dioxo-4,11,15-trioxa-20-azahexacyclo[11.8.0.01,18.03,5.010,12.014,16]henicosan-2-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S,3S,5R,6R,8S,10S,12S,13S,14S,16R,17S,18R,19S)-19-benzyl-6-hydroxy-6,8,16,17-tetramethyl-7,21-dioxo-4,11,15-trioxa-20-azahexacyclo[11.8.0.01,18.03,5.010,12.014,16]henicosan-2-yl] acetate?
The IUPAC name of [(1R,2S,3S,5R,6R,8S,10S,12S,13S,14S,16R,17S,18R,19S)-19-benzyl-6-hydroxy-6,8,16,17-tetramethyl-7,21-dioxo-4,11,15-trioxa-20-azahexacyclo[11.8.0.01,18.03,5.010,12.014,16]henicosan-2-yl] acetate (CID 162863874) is [(1R,2S,3S,5R,6R,8S,10S,12S,13S,14S,16R,17S,18R,19S)-19-benzyl-6-hydroxy-6,8,16,17-tetramethyl-7,21-dioxo-4,11,15-trioxa-20-azahexacyclo[11.8.0.01,18.03,5.010,12.014,16]henicosan-2-yl] acetate.
What is the SMILES notation for [(1R,2S,3S,5R,6R,8S,10S,12S,13S,14S,16R,17S,18R,19S)-19-benzyl-6-hydroxy-6,8,16,17-tetramethyl-7,21-dioxo-4,11,15-trioxa-20-azahexacyclo[11.8.0.01,18.03,5.010,12.014,16]henicosan-2-yl] acetate?
The canonical SMILES for [(1R,2S,3S,5R,6R,8S,10S,12S,13S,14S,16R,17S,18R,19S)-19-benzyl-6-hydroxy-6,8,16,17-tetramethyl-7,21-dioxo-4,11,15-trioxa-20-azahexacyclo[11.8.0.01,18.03,5.010,12.014,16]henicosan-2-yl] acetate is CC(=O)O[C@@H]1[C@@H]2O[C@H]2[C@@](C)(O)C(=O)[C@@H](C)C[C@@H]2O[C@H]2[C@H]2[C@@H]3O[C@]3(C)[C@@H](C)[C@H]3[C@H](Cc4ccccc4)NC(=O)C321.
What is the InChIKey of [(1R,2S,3S,5R,6R,8S,10S,12S,13S,14S,16R,17S,18R,19S)-19-benzyl-6-hydroxy-6,8,16,17-tetramethyl-7,21-dioxo-4,11,15-trioxa-20-azahexacyclo[11.8.0.01,18.03,5.010,12.014,16]henicosan-2-yl] acetate?
The InChIKey is DMPLSVXMELJNKE-QOIHODEFSA-N. The full InChI is InChI=1S/C30H37NO8/c1-13-11-18-21(37-18)20-24-29(5,39-24)14(2)19-17(12-16-9-7-6-8-10-16)31-27(34)30(19,20)26(36-15(3)32)22-25(38-22)28(4,35)23(13)33/h6-10,13-14,17-22,24-26,35H,11-12H2,1-5H3,(H,31,34)/t13-,14-,17-,18-,19-,20-,21+,22+,24-,25+,26+,28-,29+,30?/m0/s1.
What are the key properties of [(1R,2S,3S,5R,6R,8S,10S,12S,13S,14S,16R,17S,18R,19S)-19-benzyl-6-hydroxy-6,8,16,17-tetramethyl-7,21-dioxo-4,11,15-trioxa-20-azahexacyclo[11.8.0.01,18.03,5.010,12.014,16]henicosan-2-yl] acetate?
[(1R,2S,3S,5R,6R,8S,10S,12S,13S,14S,16R,17S,18R,19S)-19-benzyl-6-hydroxy-6,8,16,17-tetramethyl-7,21-dioxo-4,11,15-trioxa-20-azahexacyclo[11.8.0.01,18.03,5.010,12.014,16]henicosan-2-yl] acetate has a molecular weight of 539.63 g/mol, XLogP of 1.58, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,3S,5R,6R,8S,10S,12S,13S,14S,16R,17S,18R,19S)-19-benzyl-6-hydroxy-6,8,16,17-tetramethyl-7,21-dioxo-4,11,15-trioxa-20-azahexacyclo[11.8.0.01,18.03,5.010,12.014,16]henicosan-2-yl] acetate is sourced from PubChem (CID 162863874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).