[(1S,2R,3E,5R,9E,11S,14S,15R,16S)-16-benzyl-5-hydroxy-5,7,13,14-tetramethyl-18-oxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9,12-trien-2-yl] acetate

C30H39NO4 — CID 177462658

IUPAC[(1S,2R,3E,5R,9E,11S,14S,15R,16S)-16-benzyl-5-hydroxy-5,7,13,14-tetramethyl-18-oxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9,12-trien-2-yl] acetate
SMILESCC(=O)O[C@@H]1/C=C/[C@](C)(O)CC(C)C/C=C/[C@H]2C=C(C)[C@@H](C)[C@H]3[C@H](Cc4ccccc4)NC(=O)[C@]321
InChIInChI=1S/C30H39NO4/c1-19-10-9-13-24-16-20(2)21(3)27-25(17-23-11-7-6-8-12-23)31-28(33)30(24,27)26(35-22(4)32)14-15-29(5,34)18-19/h6-9,11-16,19,21,24-27,34H,10,17-18H2,1-5H3,(H,31,33)/b13-9+,15-14+/t19?,21-,24+,25+,26-,27+,29+,30-/m1/s1
InChIKeyLYHWACCLUSDGME-VEAIYUNGSA-N
MW477.65 g/mol
LogP4.77
Rot. Bonds3

About [(1S,2R,3E,5R,9E,11S,14S,15R,16S)-16-benzyl-5-hydroxy-5,7,13,14-tetramethyl-18-oxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9,12-trien-2-yl] acetate

[(1S,2R,3E,5R,9E,11S,14S,15R,16S)-16-benzyl-5-hydroxy-5,7,13,14-tetramethyl-18-oxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9,12-trien-2-yl] acetate (PubChem CID 177462658) has the molecular formula C30H39NO4 and a molecular weight of 477.65 g/mol. Its IUPAC name is [(1S,2R,3E,5R,9E,11S,14S,15R,16S)-16-benzyl-5-hydroxy-5,7,13,14-tetramethyl-18-oxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9,12-trien-2-yl] acetate.

Molecular Properties

Compound Name[(1S,2R,3E,5R,9E,11S,14S,15R,16S)-16-benzyl-5-hydroxy-5,7,13,14-tetramethyl-18-oxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9,12-trien-2-yl] acetate
PubChem CID177462658
Molecular FormulaC30H39NO4
Molecular Weight477.65 g/mol
Exact Mass477.29
IUPAC Name[(1S,2R,3E,5R,9E,11S,14S,15R,16S)-16-benzyl-5-hydroxy-5,7,13,14-tetramethyl-18-oxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9,12-trien-2-yl] acetate
SMILESCC(=O)O[C@@H]1/C=C/[C@](C)(O)CC(C)C/C=C/[C@H]2C=C(C)[C@@H](C)[C@H]3[C@H](Cc4ccccc4)NC(=O)[C@]321
InChIInChI=1S/C30H39NO4/c1-19-10-9-13-24-16-20(2)21(3)27-25(17-23-11-7-6-8-12-23)31-28(33)30(24,27)26(35-22(4)32)14-15-29(5,34)18-19/h6-9,11-16,19,21,24-27,34H,10,17-18H2,1-5H3,(H,31,33)/b13-9+,15-14+/t19?,21-,24+,25+,26-,27+,29+,30-/m1/s1
InChIKeyLYHWACCLUSDGME-VEAIYUNGSA-N
XLogP4.77
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.65
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(1S,2R,3E,5R,9E,11S,14S,15R,16S)-16-benzyl-5-hydroxy-5,7,13,14-tetramethyl-18-oxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9,12-trien-2-yl] acetate with MolForge

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Related Compounds

[(1S,2R,3E,5R,9E,11S,14S,15R,16S)-16-benzyl-5-hydroxy-13-(hydroxymethyl)-5,7,14-trimethyl-18-oxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9,12-trien-2-yl] acetate
CID 177468995
[(1S,2S,3E,5R,7S,9E,11S,14S,15R,16S)-16-benzyl-5-hydroxy-5,7,13,14-tetramethyl-6,18-dioxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9,12-trien-2-yl] acetate
CID 162957261
[(1R,2R,3Z,5R,7S,9Z,11R,12S,13S,14S,15R,16S)-16-benzyl-5,12,13-trihydroxy-5,7,13,14-tetramethyl-18-oxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9-dien-2-yl] acetate
CID 53316349
[(2R,3E,5R,7S,9E,12S,13S,14S,15R,16S)-16-benzyl-5,12,13-trihydroxy-5,7,13,14-tetramethyl-18-oxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9-dien-2-yl] acetate
CID 146027982
[(3Z,9Z)-16-benzyl-5,12-dihydroxy-5,7,13,14-tetramethyl-18-oxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9,13-trien-2-yl] acetate
CID 171666284
[(1R,2R,3E,5R,9E,11R,12S,15R,16S)-12-acetyloxy-16-benzyl-5-hydroxy-5,7,13,14-tetramethyl-18-oxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9,13-trien-2-yl] acetate
CID 177388011
(1S,5S,7S,11S,14S,15R,16S)-16-benzyl-5-hydroxy-5,7,13,14-tetramethyl-17-azatricyclo[9.7.0.01,15]octadeca-3,9,12-triene-2,18-dione
CID 162992476
[(1R,2R,5R,7S,11R,12S,13S,14S,15R,16S)-16-benzyl-2,5,13-trihydroxy-5,7,13,14-tetramethyl-18-oxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9-dien-12-yl] acetate
CID 170989357
(1S,6S,8S,12R,15R,16R,17R)-17-benzyl-6-hydroxy-6,8,14,15-tetramethyl-2-oxa-18-azatricyclo[10.7.0.01,16]nonadeca-4,10,13-triene-3,19-dione
CID 163064462
(2R,3E,5R,7S,9E,11S,14R,15R,16R)-16-benzyl-2,5-dihydroxy-5,7,13,14-tetramethyl-17-azatricyclo[9.7.0.01,15]octadeca-3,9,12-triene-6,18-dione
CID 139588745
(2R,3E,5R,7S,9E,11R,12S,13R,14S,15R,16S)-16-benzyl-2,5,12,13-tetrahydroxy-5,7,13,14-tetramethyl-17-azatricyclo[9.7.0.01,15]octadeca-3,9-dien-18-one
CID 162866744
[(1R,2R,3Z,5R,7R,9Z,11S,12S,14R,15R,16R)-16-benzyl-5,12-dihydroxy-5,7,14-trimethyl-13-methylidene-6,18-dioxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9-dien-2-yl] acetate
CID 98475982

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3E,5R,9E,11S,14S,15R,16S)-16-benzyl-5-hydroxy-5,7,13,14-tetramethyl-18-oxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9,12-trien-2-yl] acetate?
The IUPAC name of [(1S,2R,3E,5R,9E,11S,14S,15R,16S)-16-benzyl-5-hydroxy-5,7,13,14-tetramethyl-18-oxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9,12-trien-2-yl] acetate (CID 177462658) is [(1S,2R,3E,5R,9E,11S,14S,15R,16S)-16-benzyl-5-hydroxy-5,7,13,14-tetramethyl-18-oxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9,12-trien-2-yl] acetate.
What is the SMILES notation for [(1S,2R,3E,5R,9E,11S,14S,15R,16S)-16-benzyl-5-hydroxy-5,7,13,14-tetramethyl-18-oxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9,12-trien-2-yl] acetate?
The canonical SMILES for [(1S,2R,3E,5R,9E,11S,14S,15R,16S)-16-benzyl-5-hydroxy-5,7,13,14-tetramethyl-18-oxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9,12-trien-2-yl] acetate is CC(=O)O[C@@H]1/C=C/[C@](C)(O)CC(C)C/C=C/[C@H]2C=C(C)[C@@H](C)[C@H]3[C@H](Cc4ccccc4)NC(=O)[C@]321.
What is the InChIKey of [(1S,2R,3E,5R,9E,11S,14S,15R,16S)-16-benzyl-5-hydroxy-5,7,13,14-tetramethyl-18-oxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9,12-trien-2-yl] acetate?
The InChIKey is LYHWACCLUSDGME-VEAIYUNGSA-N. The full InChI is InChI=1S/C30H39NO4/c1-19-10-9-13-24-16-20(2)21(3)27-25(17-23-11-7-6-8-12-23)31-28(33)30(24,27)26(35-22(4)32)14-15-29(5,34)18-19/h6-9,11-16,19,21,24-27,34H,10,17-18H2,1-5H3,(H,31,33)/b13-9+,15-14+/t19?,21-,24+,25+,26-,27+,29+,30-/m1/s1.
What are the key properties of [(1S,2R,3E,5R,9E,11S,14S,15R,16S)-16-benzyl-5-hydroxy-5,7,13,14-tetramethyl-18-oxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9,12-trien-2-yl] acetate?
[(1S,2R,3E,5R,9E,11S,14S,15R,16S)-16-benzyl-5-hydroxy-5,7,13,14-tetramethyl-18-oxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9,12-trien-2-yl] acetate has a molecular weight of 477.65 g/mol, XLogP of 4.77, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,3E,5R,9E,11S,14S,15R,16S)-16-benzyl-5-hydroxy-5,7,13,14-tetramethyl-18-oxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9,12-trien-2-yl] acetate is sourced from PubChem (CID 177462658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).