(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

C38H52O6 — CID 156676379

IUPAC(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
SMILESCC[C@@]1(C)C[C@@H](O)[C@@]2(C)C3C(=O)CC[C@@]3(CC[C@H]2CCC(=O)COCc2ccccc2)[C@H](C)[C@@H]1OCOCc1ccccc1
InChIInChI=1S/C38H52O6/c1-5-36(3)22-33(41)37(4)30(16-17-31(39)25-42-23-28-12-8-6-9-13-28)18-20-38(21-19-32(40)34(37)38)27(2)35(36)44-26-43-24-29-14-10-7-11-15-29/h6-15,27,30,33-35,41H,5,16-26H2,1-4H3/t27-,30-,33-,34?,35+,36+,37+,38+/m1/s1
InChIKeyINMRQDPPXYBQNK-RVILIQFJSA-N
MW604.83 g/mol
LogP7.31
Rot. Bonds13

About (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

(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 (PubChem CID 156676379) has the molecular formula C38H52O6 and a molecular weight of 604.83 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID156676379
Molecular FormulaC38H52O6
Molecular Weight604.83 g/mol
Exact Mass604.38
IUPAC Name(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
SMILESCC[C@@]1(C)C[C@@H](O)[C@@]2(C)C3C(=O)CC[C@@]3(CC[C@H]2CCC(=O)COCc2ccccc2)[C@H](C)[C@@H]1OCOCc1ccccc1
InChIInChI=1S/C38H52O6/c1-5-36(3)22-33(41)37(4)30(16-17-31(39)25-42-23-28-12-8-6-9-13-28)18-20-38(21-19-32(40)34(37)38)27(2)35(36)44-26-43-24-29-14-10-7-11-15-29/h6-15,27,30,33-35,41H,5,16-26H2,1-4H3/t27-,30-,33-,34?,35+,36+,37+,38+/m1/s1
InChIKeyINMRQDPPXYBQNK-RVILIQFJSA-N
XLogP7.31
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.83
LogP ≤ 57.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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,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 with MolForge

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Related Compounds

[(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
[(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
(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
CID 159961983
CID 159961983
[(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
(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
cis-(2S,3S)-3-hydroxy-2-methyl-2-(phenylmethoxymethyl)cyclopentan-1-one
CID 11230049
[(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
[(2R,3S,4R,6R,7R)-4-ethyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[3-[[[(2R)-pyrrolidine-2-carbonyl]amino]methyl]phenoxy]acetate
CID 25161331
(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
(2S,6S,7R)-7-(methoxymethoxy)-5,5,11,11-tetramethyl-6-(phenylmethoxymethoxy)bicyclo[6.2.1]undecane-1,2-diol
CID 117070838

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC[C@@]1(C)C[C@@H](O)[C@@]2(C)C3C(=O)CC[C@@]3(CC[C@H]2CCC(=O)COCc2ccccc2)[C@H](C)[C@@H]1OCOCc1ccccc1.
What is the InChIKey of (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?
The InChIKey is INMRQDPPXYBQNK-RVILIQFJSA-N. The full InChI is InChI=1S/C38H52O6/c1-5-36(3)22-33(41)37(4)30(16-17-31(39)25-42-23-28-12-8-6-9-13-28)18-20-38(21-19-32(40)34(37)38)27(2)35(36)44-26-43-24-29-14-10-7-11-15-29/h6-15,27,30,33-35,41H,5,16-26H2,1-4H3/t27-,30-,33-,34?,35+,36+,37+,38+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 604.83 g/mol, XLogP of 7.31, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 156676379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).