[(1S,2R,3S,4R,6R,7R,14R)-4-ethyl-6-hydroxy-2,4,7-trimethyl-9-oxo-3-(phenylmethoxymethoxy)-14-tricyclo[5.4.3.01,8]tetradecanyl]methyl 2-phenylmethoxyacetate

C37H50O7 — CID 156676338

IUPAC[(1S,2R,3S,4R,6R,7R,14R)-4-ethyl-6-hydroxy-2,4,7-trimethyl-9-oxo-3-(phenylmethoxymethoxy)-14-tricyclo[5.4.3.01,8]tetradecanyl]methyl 2-phenylmethoxyacetate
SMILESCC[C@]1(C)C[C@@H](O)[C@@]2(C)C3C(=O)CC[C@@]3(CC[C@H]2COC(=O)COCc2ccccc2)[C@@H](C)[C@@H]1OCOCc1ccccc1
InChIInChI=1S/C37H50O7/c1-5-35(3)20-31(39)36(4)29(23-43-32(40)24-41-21-27-12-8-6-9-13-27)16-18-37(19-17-30(38)33(36)37)26(2)34(35)44-25-42-22-28-14-10-7-11-15-28/h6-15,26,29,31,33-34,39H,5,16-25H2,1-4H3/t26-,29-,31+,33?,34-,35+,36-,37-/m0/s1
InChIKeyZNVOHKIKTROXRJ-PHOPDKKCSA-N
MW606.80 g/mol
LogP6.50
Rot. Bonds12

About [(1S,2R,3S,4R,6R,7R,14R)-4-ethyl-6-hydroxy-2,4,7-trimethyl-9-oxo-3-(phenylmethoxymethoxy)-14-tricyclo[5.4.3.01,8]tetradecanyl]methyl 2-phenylmethoxyacetate

[(1S,2R,3S,4R,6R,7R,14R)-4-ethyl-6-hydroxy-2,4,7-trimethyl-9-oxo-3-(phenylmethoxymethoxy)-14-tricyclo[5.4.3.01,8]tetradecanyl]methyl 2-phenylmethoxyacetate (PubChem CID 156676338) has the molecular formula C37H50O7 and a molecular weight of 606.80 g/mol. Its IUPAC name is [(1S,2R,3S,4R,6R,7R,14R)-4-ethyl-6-hydroxy-2,4,7-trimethyl-9-oxo-3-(phenylmethoxymethoxy)-14-tricyclo[5.4.3.01,8]tetradecanyl]methyl 2-phenylmethoxyacetate.

Molecular Properties

Compound Name[(1S,2R,3S,4R,6R,7R,14R)-4-ethyl-6-hydroxy-2,4,7-trimethyl-9-oxo-3-(phenylmethoxymethoxy)-14-tricyclo[5.4.3.01,8]tetradecanyl]methyl 2-phenylmethoxyacetate
PubChem CID156676338
Molecular FormulaC37H50O7
Molecular Weight606.80 g/mol
Exact Mass606.36
IUPAC Name[(1S,2R,3S,4R,6R,7R,14R)-4-ethyl-6-hydroxy-2,4,7-trimethyl-9-oxo-3-(phenylmethoxymethoxy)-14-tricyclo[5.4.3.01,8]tetradecanyl]methyl 2-phenylmethoxyacetate
SMILESCC[C@]1(C)C[C@@H](O)[C@@]2(C)C3C(=O)CC[C@@]3(CC[C@H]2COC(=O)COCc2ccccc2)[C@@H](C)[C@@H]1OCOCc1ccccc1
InChIInChI=1S/C37H50O7/c1-5-35(3)20-31(39)36(4)29(23-43-32(40)24-41-21-27-12-8-6-9-13-27)16-18-37(19-17-30(38)33(36)37)26(2)34(35)44-25-42-22-28-14-10-7-11-15-28/h6-15,26,29,31,33-34,39H,5,16-25H2,1-4H3/t26-,29-,31+,33?,34-,35+,36-,37-/m0/s1
InChIKeyZNVOHKIKTROXRJ-PHOPDKKCSA-N
XLogP6.50
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.80
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze [(1S,2R,3S,4R,6R,7R,14R)-4-ethyl-6-hydroxy-2,4,7-trimethyl-9-oxo-3-(phenylmethoxymethoxy)-14-tricyclo[5.4.3.01,8]tetradecanyl]methyl 2-phenylmethoxyacetate with MolForge

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Related Compounds

(1S,2S,3S,4S,6R,7R,14S)-4-ethyl-6-hydroxy-2,4,7-trimethyl-14-(3-oxo-4-phenylmethoxybutyl)-3-(phenylmethoxymethoxy)tricyclo[5.4.3.01,8]tetradecan-9-one
CID 156676379
[(5R,7R,8S,9R,10S,14R,15R)-7-ethyl-7,9-dimethyl-13-oxo-3,3-diphenyl-8-(phenylmethoxymethoxy)-4-oxa-3-silatetracyclo[8.4.3.01,5.010,14]heptadecan-15-yl]methyl acetate
CID 156676378
CID 159961983
CID 159961983
(2R,3S,4R,7R,14R)-6-hydroxy-3-(methoxymethoxy)-2,4,7,14-tetramethyl-9-oxotricyclo[5.4.3.01,8]tetradecane-4-carbaldehyde
CID 89331189
[(1R,2S,3R,4R,6S,7S,8S,14R)-4-ethyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-hydroxyacetate
CID 124936064
[(1S,2R,3S,4S,6R,7R,14R)-4-ethyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-phosphanyloxyacetate
CID 162090659
(2R,3S,4S,6R,7R,14R)-4-ethenyl-6-hydroxy-3-(methoxymethoxy)-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-9-one
CID 59804762
(2R,3S,4S,6R,7R,14R)-6-hydroxy-3-(methoxymethoxy)-2,4,7,14-tetramethyl-4-[(E)-2-(4-methyl-1,3-dioxetan-2-yl)ethenyl]tricyclo[5.4.3.01,8]tetradecan-9-one
CID 89245588
[(1S,2R,3S,4R,6R,7R)-4-ethyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 1-[methyl-[(2R)-pyrrolidine-2-carbonyl]amino]-2-oxopyridine-3-carboxylate
CID 59996594
[(1S,2R,3S,4R,6R,7R,14R)-4-ethyl-3-hydroxy-4-(hydroxymethyl)-2,7,14-trimethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[tert-butyl(diphenyl)silyl]oxyacetate
CID 158102385
cis-(2S,3S)-3-hydroxy-2-methyl-2-(phenylmethoxymethyl)cyclopentan-1-one
CID 11230049
(2R,3S,4S,6R,7R,14R)-6-hydroxy-3-(methoxymethoxy)-2,4,7,14-tetramethyl-4-(2-phenylethenyl)tricyclo[5.4.3.01,8]tetradecan-9-one;[(2R,3S,4S,6R,7R,14R)-3-(methoxymethoxy)-2,4,7,14-tetramethyl-9-oxo-4-(2-phenylethenyl)-6-tricyclo[5.4.3.01,8]tetradecanyl] N-[(3R,4S)-1,4-dimethylpiperidine-3-carbonyl]carbamate
CID 162061189

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3S,4R,6R,7R,14R)-4-ethyl-6-hydroxy-2,4,7-trimethyl-9-oxo-3-(phenylmethoxymethoxy)-14-tricyclo[5.4.3.01,8]tetradecanyl]methyl 2-phenylmethoxyacetate?
The IUPAC name of [(1S,2R,3S,4R,6R,7R,14R)-4-ethyl-6-hydroxy-2,4,7-trimethyl-9-oxo-3-(phenylmethoxymethoxy)-14-tricyclo[5.4.3.01,8]tetradecanyl]methyl 2-phenylmethoxyacetate (CID 156676338) is [(1S,2R,3S,4R,6R,7R,14R)-4-ethyl-6-hydroxy-2,4,7-trimethyl-9-oxo-3-(phenylmethoxymethoxy)-14-tricyclo[5.4.3.01,8]tetradecanyl]methyl 2-phenylmethoxyacetate.
What is the SMILES notation for [(1S,2R,3S,4R,6R,7R,14R)-4-ethyl-6-hydroxy-2,4,7-trimethyl-9-oxo-3-(phenylmethoxymethoxy)-14-tricyclo[5.4.3.01,8]tetradecanyl]methyl 2-phenylmethoxyacetate?
The canonical SMILES for [(1S,2R,3S,4R,6R,7R,14R)-4-ethyl-6-hydroxy-2,4,7-trimethyl-9-oxo-3-(phenylmethoxymethoxy)-14-tricyclo[5.4.3.01,8]tetradecanyl]methyl 2-phenylmethoxyacetate is CC[C@]1(C)C[C@@H](O)[C@@]2(C)C3C(=O)CC[C@@]3(CC[C@H]2COC(=O)COCc2ccccc2)[C@@H](C)[C@@H]1OCOCc1ccccc1.
What is the InChIKey of [(1S,2R,3S,4R,6R,7R,14R)-4-ethyl-6-hydroxy-2,4,7-trimethyl-9-oxo-3-(phenylmethoxymethoxy)-14-tricyclo[5.4.3.01,8]tetradecanyl]methyl 2-phenylmethoxyacetate?
The InChIKey is ZNVOHKIKTROXRJ-PHOPDKKCSA-N. The full InChI is InChI=1S/C37H50O7/c1-5-35(3)20-31(39)36(4)29(23-43-32(40)24-41-21-27-12-8-6-9-13-27)16-18-37(19-17-30(38)33(36)37)26(2)34(35)44-25-42-22-28-14-10-7-11-15-28/h6-15,26,29,31,33-34,39H,5,16-25H2,1-4H3/t26-,29-,31+,33?,34-,35+,36-,37-/m0/s1.
What are the key properties of [(1S,2R,3S,4R,6R,7R,14R)-4-ethyl-6-hydroxy-2,4,7-trimethyl-9-oxo-3-(phenylmethoxymethoxy)-14-tricyclo[5.4.3.01,8]tetradecanyl]methyl 2-phenylmethoxyacetate?
[(1S,2R,3S,4R,6R,7R,14R)-4-ethyl-6-hydroxy-2,4,7-trimethyl-9-oxo-3-(phenylmethoxymethoxy)-14-tricyclo[5.4.3.01,8]tetradecanyl]methyl 2-phenylmethoxyacetate has a molecular weight of 606.80 g/mol, XLogP of 6.50, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,3S,4R,6R,7R,14R)-4-ethyl-6-hydroxy-2,4,7-trimethyl-9-oxo-3-(phenylmethoxymethoxy)-14-tricyclo[5.4.3.01,8]tetradecanyl]methyl 2-phenylmethoxyacetate is sourced from PubChem (CID 156676338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).