[(1S,2S,5R)-5-methyl-2-[2-(4-phenylphenyl)propan-2-yl]cyclohexyl] (1S,4aS,10aS)-8-methoxy-4a-methyl-2-oxo-7-propan-2-yl-1,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate

C42H52O4 — CID 101126351

IUPAC[(1S,2S,5R)-5-methyl-2-[2-(4-phenylphenyl)propan-2-yl]cyclohexyl] (1S,4aS,10aS)-8-methoxy-4a-methyl-2-oxo-7-propan-2-yl-1,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
SMILESCOc1c(C(C)C)ccc2c1CC[C@H]1[C@H](C(=O)O[C@H]3C[C@H](C)CC[C@H]3C(C)(C)c3ccc(-c4ccccc4)cc3)C(=O)CC[C@]21C
InChIInChI=1S/C42H52O4/c1-26(2)31-18-21-33-32(39(31)45-7)19-22-35-38(36(43)23-24-42(33,35)6)40(44)46-37-25-27(3)13-20-34(37)41(4,5)30-16-14-29(15-17-30)28-11-9-8-10-12-28/h8-12,14-18,21,26-27,34-35,37-38H,13,19-20,22-25H2,1-7H3/t27-,34-,35+,37+,38+,42-/m1/s1
InChIKeyDHIYOJPMLXXMNP-BEONJTMYSA-N
MW620.87 g/mol
LogP9.61
Rot. Bonds7

About [(1S,2S,5R)-5-methyl-2-[2-(4-phenylphenyl)propan-2-yl]cyclohexyl] (1S,4aS,10aS)-8-methoxy-4a-methyl-2-oxo-7-propan-2-yl-1,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate

[(1S,2S,5R)-5-methyl-2-[2-(4-phenylphenyl)propan-2-yl]cyclohexyl] (1S,4aS,10aS)-8-methoxy-4a-methyl-2-oxo-7-propan-2-yl-1,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate (PubChem CID 101126351) has the molecular formula C42H52O4 and a molecular weight of 620.87 g/mol. Its IUPAC name is [(1S,2S,5R)-5-methyl-2-[2-(4-phenylphenyl)propan-2-yl]cyclohexyl] (1S,4aS,10aS)-8-methoxy-4a-methyl-2-oxo-7-propan-2-yl-1,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate.

Molecular Properties

Compound Name[(1S,2S,5R)-5-methyl-2-[2-(4-phenylphenyl)propan-2-yl]cyclohexyl] (1S,4aS,10aS)-8-methoxy-4a-methyl-2-oxo-7-propan-2-yl-1,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
PubChem CID101126351
Molecular FormulaC42H52O4
Molecular Weight620.87 g/mol
Exact Mass620.39
IUPAC Name[(1S,2S,5R)-5-methyl-2-[2-(4-phenylphenyl)propan-2-yl]cyclohexyl] (1S,4aS,10aS)-8-methoxy-4a-methyl-2-oxo-7-propan-2-yl-1,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
SMILESCOc1c(C(C)C)ccc2c1CC[C@H]1[C@H](C(=O)O[C@H]3C[C@H](C)CC[C@H]3C(C)(C)c3ccc(-c4ccccc4)cc3)C(=O)CC[C@]21C
InChIInChI=1S/C42H52O4/c1-26(2)31-18-21-33-32(39(31)45-7)19-22-35-38(36(43)23-24-42(33,35)6)40(44)46-37-25-27(3)13-20-34(37)41(4,5)30-16-14-29(15-17-30)28-11-9-8-10-12-28/h8-12,14-18,21,26-27,34-35,37-38H,13,19-20,22-25H2,1-7H3/t27-,34-,35+,37+,38+,42-/m1/s1
InChIKeyDHIYOJPMLXXMNP-BEONJTMYSA-N
XLogP9.61
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.87
LogP ≤ 59.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(1S,2S,5R)-5-methyl-2-[2-(4-phenylphenyl)propan-2-yl]cyclohexyl] (1S,4aS,10aS)-8-methoxy-4a-methyl-2-oxo-7-propan-2-yl-1,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate with MolForge

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Related Compounds

[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (1S,4aS,10aR)-1-chloro-8-methoxy-4a-methyl-2-oxo-7-propan-2-yl-4,9,10,10a-tetrahydro-3H-phenanthrene-1-carboxylate
CID 10840957
[5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-oxocyclopentane-1-carboxylate
CID 102051706
[5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] oxirane-2-carboxylate
CID 14288033
[5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-oxopropanoate
CID 13141742
[(1R,2R,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-chloro-2-oxoacetate
CID 101408696
trans-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (1S,3R)-2,2-dicyano-3-(2-methylpropyl)cyclopropane-1-carboxylate
CID 101084760
[(1R,2S,5R)-5-methyl-2-(2-naphthalen-2-ylpropan-2-yl)cyclohexyl] 2-(dimethoxymethyl)-2-hydroxy-1,3-dimethyl-4-oxocyclohexane-1-carboxylate
CID 10885882
[(1S)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] propanoate
CID 57243297
[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (3R,4S)-3,5-bis(4-methoxyphenyl)-2-phenyl-3,4-dihydropyrazole-4-carboxylate
CID 101030746
[(5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2,2-dimethylpropanoate
CID 173009492
[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (E)-9-(2-methoxy-3-propan-2-ylphenyl)-6-methyl-3-oxonon-6-enoate
CID 101126341
[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-chloro-3-oxobutanoate
CID 10736626

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,5R)-5-methyl-2-[2-(4-phenylphenyl)propan-2-yl]cyclohexyl] (1S,4aS,10aS)-8-methoxy-4a-methyl-2-oxo-7-propan-2-yl-1,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate?
The IUPAC name of [(1S,2S,5R)-5-methyl-2-[2-(4-phenylphenyl)propan-2-yl]cyclohexyl] (1S,4aS,10aS)-8-methoxy-4a-methyl-2-oxo-7-propan-2-yl-1,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate (CID 101126351) is [(1S,2S,5R)-5-methyl-2-[2-(4-phenylphenyl)propan-2-yl]cyclohexyl] (1S,4aS,10aS)-8-methoxy-4a-methyl-2-oxo-7-propan-2-yl-1,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate.
What is the SMILES notation for [(1S,2S,5R)-5-methyl-2-[2-(4-phenylphenyl)propan-2-yl]cyclohexyl] (1S,4aS,10aS)-8-methoxy-4a-methyl-2-oxo-7-propan-2-yl-1,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate?
The canonical SMILES for [(1S,2S,5R)-5-methyl-2-[2-(4-phenylphenyl)propan-2-yl]cyclohexyl] (1S,4aS,10aS)-8-methoxy-4a-methyl-2-oxo-7-propan-2-yl-1,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate is COc1c(C(C)C)ccc2c1CC[C@H]1[C@H](C(=O)O[C@H]3C[C@H](C)CC[C@H]3C(C)(C)c3ccc(-c4ccccc4)cc3)C(=O)CC[C@]21C.
What is the InChIKey of [(1S,2S,5R)-5-methyl-2-[2-(4-phenylphenyl)propan-2-yl]cyclohexyl] (1S,4aS,10aS)-8-methoxy-4a-methyl-2-oxo-7-propan-2-yl-1,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate?
The InChIKey is DHIYOJPMLXXMNP-BEONJTMYSA-N. The full InChI is InChI=1S/C42H52O4/c1-26(2)31-18-21-33-32(39(31)45-7)19-22-35-38(36(43)23-24-42(33,35)6)40(44)46-37-25-27(3)13-20-34(37)41(4,5)30-16-14-29(15-17-30)28-11-9-8-10-12-28/h8-12,14-18,21,26-27,34-35,37-38H,13,19-20,22-25H2,1-7H3/t27-,34-,35+,37+,38+,42-/m1/s1.
What are the key properties of [(1S,2S,5R)-5-methyl-2-[2-(4-phenylphenyl)propan-2-yl]cyclohexyl] (1S,4aS,10aS)-8-methoxy-4a-methyl-2-oxo-7-propan-2-yl-1,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate?
[(1S,2S,5R)-5-methyl-2-[2-(4-phenylphenyl)propan-2-yl]cyclohexyl] (1S,4aS,10aS)-8-methoxy-4a-methyl-2-oxo-7-propan-2-yl-1,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate has a molecular weight of 620.87 g/mol, XLogP of 9.61, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,5R)-5-methyl-2-[2-(4-phenylphenyl)propan-2-yl]cyclohexyl] (1S,4aS,10aS)-8-methoxy-4a-methyl-2-oxo-7-propan-2-yl-1,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate is sourced from PubChem (CID 101126351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).