ethyl (4R)-4-[(1R,2S,5R,6S,8R,10S,11S,14S)-14-hydroxy-11-methyl-7-oxapentacyclo[8.8.0.02,6.06,8.011,16]octadecan-5-yl]pentanoate

C25H40O4 — CID 137474054

IUPACethyl (4R)-4-[(1R,2S,5R,6S,8R,10S,11S,14S)-14-hydroxy-11-methyl-7-oxapentacyclo[8.8.0.02,6.06,8.011,16]octadecan-5-yl]pentanoate
SMILESCCOC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@H]3O[C@]132
InChIInChI=1S/C25H40O4/c1-4-28-23(27)10-5-15(2)19-8-9-20-18-7-6-16-13-17(26)11-12-24(16,3)21(18)14-22-25(19,20)29-22/h15-22,26H,4-14H2,1-3H3/t15-,16?,17+,18+,19-,20+,21+,22-,24+,25+/m1/s1
InChIKeyABMDZMIUKORXPK-JGEUWRQYSA-N
MW404.59 g/mol
LogP4.73
Rot. Bonds5

About ethyl (4R)-4-[(1R,2S,5R,6S,8R,10S,11S,14S)-14-hydroxy-11-methyl-7-oxapentacyclo[8.8.0.02,6.06,8.011,16]octadecan-5-yl]pentanoate

ethyl (4R)-4-[(1R,2S,5R,6S,8R,10S,11S,14S)-14-hydroxy-11-methyl-7-oxapentacyclo[8.8.0.02,6.06,8.011,16]octadecan-5-yl]pentanoate (PubChem CID 137474054) has the molecular formula C25H40O4 and a molecular weight of 404.59 g/mol. Its IUPAC name is ethyl (4R)-4-[(1R,2S,5R,6S,8R,10S,11S,14S)-14-hydroxy-11-methyl-7-oxapentacyclo[8.8.0.02,6.06,8.011,16]octadecan-5-yl]pentanoate.

Molecular Properties

Compound Nameethyl (4R)-4-[(1R,2S,5R,6S,8R,10S,11S,14S)-14-hydroxy-11-methyl-7-oxapentacyclo[8.8.0.02,6.06,8.011,16]octadecan-5-yl]pentanoate
PubChem CID137474054
Molecular FormulaC25H40O4
Molecular Weight404.59 g/mol
Exact Mass404.29
IUPAC Nameethyl (4R)-4-[(1R,2S,5R,6S,8R,10S,11S,14S)-14-hydroxy-11-methyl-7-oxapentacyclo[8.8.0.02,6.06,8.011,16]octadecan-5-yl]pentanoate
SMILESCCOC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@H]3O[C@]132
InChIInChI=1S/C25H40O4/c1-4-28-23(27)10-5-15(2)19-8-9-20-18-7-6-16-13-17(26)11-12-24(16,3)21(18)14-22-25(19,20)29-22/h15-22,26H,4-14H2,1-3H3/t15-,16?,17+,18+,19-,20+,21+,22-,24+,25+/m1/s1
InChIKeyABMDZMIUKORXPK-JGEUWRQYSA-N
XLogP4.73
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.59
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl (4R)-4-[(1R,2S,5R,6S,8R,10S,11S,14S)-14-hydroxy-11-methyl-7-oxapentacyclo[8.8.0.02,6.06,8.011,16]octadecan-5-yl]pentanoate with MolForge

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Related Compounds

ethyl 4-(3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate
CID 3718364
(2-ethoxy-2-oxoethyl) (4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 69444891
2-ethoxyethyl (4R)-4-[(3R,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 54129301
methyl (4R)-4-[(8R,9S,10S,13R,14S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 58463084
methyl (4R)-4-[(3R,5R,8R,9S,10S,13R,14S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 126640718
hexyl (4R)-4-[(3R,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 102086008
butan-2-yl (4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 69440231
methyl (4S)-4-[(3R,5S,8R,9R,10S,12S,13S,14R,17S)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 125036885
[2-(2-methylpropoxy)-2-oxoethyl] (4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 69440668
ethyl (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3-acetyloxy-12-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 122182304
[(3R)-3-[(3R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl] (4R)-4-[(3R,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 102440681
[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] (4R)-4-[(3R,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 54319151

Frequently Asked Questions

What is the IUPAC name of ethyl (4R)-4-[(1R,2S,5R,6S,8R,10S,11S,14S)-14-hydroxy-11-methyl-7-oxapentacyclo[8.8.0.02,6.06,8.011,16]octadecan-5-yl]pentanoate?
The IUPAC name of ethyl (4R)-4-[(1R,2S,5R,6S,8R,10S,11S,14S)-14-hydroxy-11-methyl-7-oxapentacyclo[8.8.0.02,6.06,8.011,16]octadecan-5-yl]pentanoate (CID 137474054) is ethyl (4R)-4-[(1R,2S,5R,6S,8R,10S,11S,14S)-14-hydroxy-11-methyl-7-oxapentacyclo[8.8.0.02,6.06,8.011,16]octadecan-5-yl]pentanoate.
What is the SMILES notation for ethyl (4R)-4-[(1R,2S,5R,6S,8R,10S,11S,14S)-14-hydroxy-11-methyl-7-oxapentacyclo[8.8.0.02,6.06,8.011,16]octadecan-5-yl]pentanoate?
The canonical SMILES for ethyl (4R)-4-[(1R,2S,5R,6S,8R,10S,11S,14S)-14-hydroxy-11-methyl-7-oxapentacyclo[8.8.0.02,6.06,8.011,16]octadecan-5-yl]pentanoate is CCOC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@H]3O[C@]132.
What is the InChIKey of ethyl (4R)-4-[(1R,2S,5R,6S,8R,10S,11S,14S)-14-hydroxy-11-methyl-7-oxapentacyclo[8.8.0.02,6.06,8.011,16]octadecan-5-yl]pentanoate?
The InChIKey is ABMDZMIUKORXPK-JGEUWRQYSA-N. The full InChI is InChI=1S/C25H40O4/c1-4-28-23(27)10-5-15(2)19-8-9-20-18-7-6-16-13-17(26)11-12-24(16,3)21(18)14-22-25(19,20)29-22/h15-22,26H,4-14H2,1-3H3/t15-,16?,17+,18+,19-,20+,21+,22-,24+,25+/m1/s1.
What are the key properties of ethyl (4R)-4-[(1R,2S,5R,6S,8R,10S,11S,14S)-14-hydroxy-11-methyl-7-oxapentacyclo[8.8.0.02,6.06,8.011,16]octadecan-5-yl]pentanoate?
ethyl (4R)-4-[(1R,2S,5R,6S,8R,10S,11S,14S)-14-hydroxy-11-methyl-7-oxapentacyclo[8.8.0.02,6.06,8.011,16]octadecan-5-yl]pentanoate has a molecular weight of 404.59 g/mol, XLogP of 4.73, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R)-4-[(1R,2S,5R,6S,8R,10S,11S,14S)-14-hydroxy-11-methyl-7-oxapentacyclo[8.8.0.02,6.06,8.011,16]octadecan-5-yl]pentanoate is sourced from PubChem (CID 137474054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).