ethyl (2R,5R,7S,8R)-8-ethyl-5-hydroxy-2-methyl-9-oxotricyclo[8.7.0.02,7]heptadecane-14-carboxylate

C23H38O4 — CID 170414274

IUPACethyl (2R,5R,7S,8R)-8-ethyl-5-hydroxy-2-methyl-9-oxotricyclo[8.7.0.02,7]heptadecane-14-carboxylate
SMILESCCOC(=O)C1CCCC2C(=O)[C@H](CC)[C@@H]3C[C@H](O)CC[C@]3(C)C2CCC1
InChIInChI=1S/C23H38O4/c1-4-17-20-14-16(24)12-13-23(20,3)19-11-7-9-15(22(26)27-5-2)8-6-10-18(19)21(17)25/h15-20,24H,4-14H2,1-3H3/t15?,16-,17-,18?,19?,20+,23-/m1/s1
InChIKeyWQKJQSGPYUAPHM-PNESYYLPSA-N
MW378.55 g/mol
LogP4.53
Rot. Bonds3

About ethyl (2R,5R,7S,8R)-8-ethyl-5-hydroxy-2-methyl-9-oxotricyclo[8.7.0.02,7]heptadecane-14-carboxylate

ethyl (2R,5R,7S,8R)-8-ethyl-5-hydroxy-2-methyl-9-oxotricyclo[8.7.0.02,7]heptadecane-14-carboxylate (PubChem CID 170414274) has the molecular formula C23H38O4 and a molecular weight of 378.55 g/mol. Its IUPAC name is ethyl (2R,5R,7S,8R)-8-ethyl-5-hydroxy-2-methyl-9-oxotricyclo[8.7.0.02,7]heptadecane-14-carboxylate.

Molecular Properties

Compound Nameethyl (2R,5R,7S,8R)-8-ethyl-5-hydroxy-2-methyl-9-oxotricyclo[8.7.0.02,7]heptadecane-14-carboxylate
PubChem CID170414274
Molecular FormulaC23H38O4
Molecular Weight378.55 g/mol
Exact Mass378.28
IUPAC Nameethyl (2R,5R,7S,8R)-8-ethyl-5-hydroxy-2-methyl-9-oxotricyclo[8.7.0.02,7]heptadecane-14-carboxylate
SMILESCCOC(=O)C1CCCC2C(=O)[C@H](CC)[C@@H]3C[C@H](O)CC[C@]3(C)C2CCC1
InChIInChI=1S/C23H38O4/c1-4-17-20-14-16(24)12-13-23(20,3)19-11-7-9-15(22(26)27-5-2)8-6-10-18(19)21(17)25/h15-20,24H,4-14H2,1-3H3/t15?,16-,17-,18?,19?,20+,23-/m1/s1
InChIKeyWQKJQSGPYUAPHM-PNESYYLPSA-N
XLogP4.53
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.55
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl (2R,5R,7S,8R)-8-ethyl-5-hydroxy-2-methyl-9-oxotricyclo[8.7.0.02,7]heptadecane-14-carboxylate with MolForge

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Related Compounds

ethyl (4R)-4-[(3R,6R,10S,13R,17R)-6-ethyl-3-hydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 131999468
methyl (2S)-2-[(3R,5S,6S,8S,9S,10S,13S,14S,17R)-6-ethyl-3-hydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]propanoate
CID 140925255
(3R)-3-[(3R,6R,9S,14S,17R)-6-ethyl-3-hydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]butanoic acid
CID 163478405
ethyl (4R)-4-[(3R,5S,6R,8S,9R,10S,13R,14R,17R)-6-ethyl-3-hydroxy-8,10,13-trimethyl-7-oxo-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
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1-O-ethyl 3-O-methyl cyclohexane-1,3-dicarboxylate
CID 66983859
methyl 4-(6-ethyl-3-hydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoate
CID 73078162
(4R)-4-[(3R,5S,6R,8S,9S,10S,13R,14S,17R)-6-ethyl-3-hydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-N-methoxy-N-methylpentanamide
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(3R,6R,10S,13R,17R)-6-ethyl-3-hydroxy-10,13-dimethyl-17-[(2R)-5-oxohexan-2-yl]-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-one
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sodium (4R)-4-[(3R,5S,6R,8S,9S,10S,13R,14S,17R)-6-ethyl-3-hydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 141476543

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,5R,7S,8R)-8-ethyl-5-hydroxy-2-methyl-9-oxotricyclo[8.7.0.02,7]heptadecane-14-carboxylate?
The IUPAC name of ethyl (2R,5R,7S,8R)-8-ethyl-5-hydroxy-2-methyl-9-oxotricyclo[8.7.0.02,7]heptadecane-14-carboxylate (CID 170414274) is ethyl (2R,5R,7S,8R)-8-ethyl-5-hydroxy-2-methyl-9-oxotricyclo[8.7.0.02,7]heptadecane-14-carboxylate.
What is the SMILES notation for ethyl (2R,5R,7S,8R)-8-ethyl-5-hydroxy-2-methyl-9-oxotricyclo[8.7.0.02,7]heptadecane-14-carboxylate?
The canonical SMILES for ethyl (2R,5R,7S,8R)-8-ethyl-5-hydroxy-2-methyl-9-oxotricyclo[8.7.0.02,7]heptadecane-14-carboxylate is CCOC(=O)C1CCCC2C(=O)[C@H](CC)[C@@H]3C[C@H](O)CC[C@]3(C)C2CCC1.
What is the InChIKey of ethyl (2R,5R,7S,8R)-8-ethyl-5-hydroxy-2-methyl-9-oxotricyclo[8.7.0.02,7]heptadecane-14-carboxylate?
The InChIKey is WQKJQSGPYUAPHM-PNESYYLPSA-N. The full InChI is InChI=1S/C23H38O4/c1-4-17-20-14-16(24)12-13-23(20,3)19-11-7-9-15(22(26)27-5-2)8-6-10-18(19)21(17)25/h15-20,24H,4-14H2,1-3H3/t15?,16-,17-,18?,19?,20+,23-/m1/s1.
What are the key properties of ethyl (2R,5R,7S,8R)-8-ethyl-5-hydroxy-2-methyl-9-oxotricyclo[8.7.0.02,7]heptadecane-14-carboxylate?
ethyl (2R,5R,7S,8R)-8-ethyl-5-hydroxy-2-methyl-9-oxotricyclo[8.7.0.02,7]heptadecane-14-carboxylate has a molecular weight of 378.55 g/mol, XLogP of 4.53, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,5R,7S,8R)-8-ethyl-5-hydroxy-2-methyl-9-oxotricyclo[8.7.0.02,7]heptadecane-14-carboxylate is sourced from PubChem (CID 170414274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).