ethyl (4bR,6aR,8S,12aS)-6a-cyclopropyl-12a-ethyl-8-methyl-1-oxo-3,4,4a,4b,5,6,7,8,9,10,10a,10b,11,12-tetradecahydro-2H-chrysene-2-carboxylate

C27H42O3 — CID 155752525

IUPACethyl (4bR,6aR,8S,12aS)-6a-cyclopropyl-12a-ethyl-8-methyl-1-oxo-3,4,4a,4b,5,6,7,8,9,10,10a,10b,11,12-tetradecahydro-2H-chrysene-2-carboxylate
SMILESCCOC(=O)C1CCC2[C@@H]3CC[C@]4(C5CC5)C[C@@H](C)CCC4C3CC[C@]2(CC)C1=O
InChIInChI=1S/C27H42O3/c1-4-26-14-12-20-19(22(26)11-9-21(24(26)28)25(29)30-5-2)13-15-27(18-7-8-18)16-17(3)6-10-23(20)27/h17-23H,4-16H2,1-3H3/t17-,19+,20?,21?,22?,23?,26-,27+/m0/s1
InChIKeyQMDVLZYWUOATOU-KWLHESLDSA-N
MW414.63 g/mol
LogP6.19
Rot. Bonds4

About ethyl (4bR,6aR,8S,12aS)-6a-cyclopropyl-12a-ethyl-8-methyl-1-oxo-3,4,4a,4b,5,6,7,8,9,10,10a,10b,11,12-tetradecahydro-2H-chrysene-2-carboxylate

ethyl (4bR,6aR,8S,12aS)-6a-cyclopropyl-12a-ethyl-8-methyl-1-oxo-3,4,4a,4b,5,6,7,8,9,10,10a,10b,11,12-tetradecahydro-2H-chrysene-2-carboxylate (PubChem CID 155752525) has the molecular formula C27H42O3 and a molecular weight of 414.63 g/mol. Its IUPAC name is ethyl (4bR,6aR,8S,12aS)-6a-cyclopropyl-12a-ethyl-8-methyl-1-oxo-3,4,4a,4b,5,6,7,8,9,10,10a,10b,11,12-tetradecahydro-2H-chrysene-2-carboxylate.

Molecular Properties

Compound Nameethyl (4bR,6aR,8S,12aS)-6a-cyclopropyl-12a-ethyl-8-methyl-1-oxo-3,4,4a,4b,5,6,7,8,9,10,10a,10b,11,12-tetradecahydro-2H-chrysene-2-carboxylate
PubChem CID155752525
Molecular FormulaC27H42O3
Molecular Weight414.63 g/mol
Exact Mass414.31
IUPAC Nameethyl (4bR,6aR,8S,12aS)-6a-cyclopropyl-12a-ethyl-8-methyl-1-oxo-3,4,4a,4b,5,6,7,8,9,10,10a,10b,11,12-tetradecahydro-2H-chrysene-2-carboxylate
SMILESCCOC(=O)C1CCC2[C@@H]3CC[C@]4(C5CC5)C[C@@H](C)CCC4C3CC[C@]2(CC)C1=O
InChIInChI=1S/C27H42O3/c1-4-26-14-12-20-19(22(26)11-9-21(24(26)28)25(29)30-5-2)13-15-27(18-7-8-18)16-17(3)6-10-23(20)27/h17-23H,4-16H2,1-3H3/t17-,19+,20?,21?,22?,23?,26-,27+/m0/s1
InChIKeyQMDVLZYWUOATOU-KWLHESLDSA-N
XLogP6.19
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.63
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze ethyl (4bR,6aR,8S,12aS)-6a-cyclopropyl-12a-ethyl-8-methyl-1-oxo-3,4,4a,4b,5,6,7,8,9,10,10a,10b,11,12-tetradecahydro-2H-chrysene-2-carboxylate with MolForge

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Related Compounds

ethyl (4aS,4bR,6aR,8R,10aS,10bR,12aS)-8-hydroxy-12a-methyl-1-oxo-8-propyl-3,4,4a,4b,5,6,6a,7,9,10,10a,10b,11,12-tetradecahydro-2H-chrysene-2-carboxylate
CID 166042238
ethyl (1R,2S,8S,11R,12S,15R,17R)-8,15-dimethyl-7-oxotetracyclo[9.8.0.02,8.012,17]nonadecane-6-carboxylate
CID 167557231
trans-ethyl (1R,4R)-4-methyl-2-oxocyclohexane-1-carboxylate
CID 854154
ethyl (4aS,4bR,6aR,8R,10aS,10bR,12aS)-8-(ethoxymethyl)-8-hydroxy-12a-methyl-1-oxo-3,4,4a,4b,5,6,6a,7,9,10,10a,10b,11,12-tetradecahydro-2H-chrysene-2-carboxylate
CID 159520338
ethyl (2R,8R,15S,16S)-15-hydroxy-8,16-dimethyl-6-oxotetracyclo[9.7.0.02,8.012,16]octadecane-5-carboxylate
CID 155445654
ethyl 3-methyl-2-oxocycloheptane-1-carboxylate
CID 22173688
ethyl 7-oxospiro[3.5]nonane-2-carboxylate
CID 171536506
ethyl (1S,2S,5S,8R)-2,10,10-trimethyl-7-oxotricyclo[6.3.0.01,5]undecane-6-carboxylate
CID 10356213
ethyl 5,5-dimethyl-2-oxocycloheptane-1-carboxylate
CID 71323646
ethyl 4-ethyl-3-oxo-1-azabicyclo[2.2.2]octane-2-carboxylate
CID 165145411
ethyl (1S)-5-ethynyl-1,6,6-trimethyl-2-oxobicyclo[3.1.0]hexane-3-carboxylate
CID 143419762
ethyl (2S,3aS,7S,7aR)-7,7a-dimethyl-3-oxo-2,3a,4,5,6,7-hexahydro-1H-indene-2-carboxylate
CID 10857527

Frequently Asked Questions

What is the IUPAC name of ethyl (4bR,6aR,8S,12aS)-6a-cyclopropyl-12a-ethyl-8-methyl-1-oxo-3,4,4a,4b,5,6,7,8,9,10,10a,10b,11,12-tetradecahydro-2H-chrysene-2-carboxylate?
The IUPAC name of ethyl (4bR,6aR,8S,12aS)-6a-cyclopropyl-12a-ethyl-8-methyl-1-oxo-3,4,4a,4b,5,6,7,8,9,10,10a,10b,11,12-tetradecahydro-2H-chrysene-2-carboxylate (CID 155752525) is ethyl (4bR,6aR,8S,12aS)-6a-cyclopropyl-12a-ethyl-8-methyl-1-oxo-3,4,4a,4b,5,6,7,8,9,10,10a,10b,11,12-tetradecahydro-2H-chrysene-2-carboxylate.
What is the SMILES notation for ethyl (4bR,6aR,8S,12aS)-6a-cyclopropyl-12a-ethyl-8-methyl-1-oxo-3,4,4a,4b,5,6,7,8,9,10,10a,10b,11,12-tetradecahydro-2H-chrysene-2-carboxylate?
The canonical SMILES for ethyl (4bR,6aR,8S,12aS)-6a-cyclopropyl-12a-ethyl-8-methyl-1-oxo-3,4,4a,4b,5,6,7,8,9,10,10a,10b,11,12-tetradecahydro-2H-chrysene-2-carboxylate is CCOC(=O)C1CCC2[C@@H]3CC[C@]4(C5CC5)C[C@@H](C)CCC4C3CC[C@]2(CC)C1=O.
What is the InChIKey of ethyl (4bR,6aR,8S,12aS)-6a-cyclopropyl-12a-ethyl-8-methyl-1-oxo-3,4,4a,4b,5,6,7,8,9,10,10a,10b,11,12-tetradecahydro-2H-chrysene-2-carboxylate?
The InChIKey is QMDVLZYWUOATOU-KWLHESLDSA-N. The full InChI is InChI=1S/C27H42O3/c1-4-26-14-12-20-19(22(26)11-9-21(24(26)28)25(29)30-5-2)13-15-27(18-7-8-18)16-17(3)6-10-23(20)27/h17-23H,4-16H2,1-3H3/t17-,19+,20?,21?,22?,23?,26-,27+/m0/s1.
What are the key properties of ethyl (4bR,6aR,8S,12aS)-6a-cyclopropyl-12a-ethyl-8-methyl-1-oxo-3,4,4a,4b,5,6,7,8,9,10,10a,10b,11,12-tetradecahydro-2H-chrysene-2-carboxylate?
ethyl (4bR,6aR,8S,12aS)-6a-cyclopropyl-12a-ethyl-8-methyl-1-oxo-3,4,4a,4b,5,6,7,8,9,10,10a,10b,11,12-tetradecahydro-2H-chrysene-2-carboxylate has a molecular weight of 414.63 g/mol, XLogP of 6.19, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4bR,6aR,8S,12aS)-6a-cyclopropyl-12a-ethyl-8-methyl-1-oxo-3,4,4a,4b,5,6,7,8,9,10,10a,10b,11,12-tetradecahydro-2H-chrysene-2-carboxylate is sourced from PubChem (CID 155752525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).