methyl (4S)-2-[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]-4,5-dihydro-1,3-oxazole-4-carboxylate

C24H33NO3 — CID 172676331

IUPACmethyl (4S)-2-[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]-4,5-dihydro-1,3-oxazole-4-carboxylate
SMILESCOC(=O)[C@@H]1COC([C@]2(C)CCC[C@]3(C)c4ccc(C(C)C)cc4CC[C@@H]23)=N1
InChIInChI=1S/C24H33NO3/c1-15(2)16-7-9-18-17(13-16)8-10-20-23(18,3)11-6-12-24(20,4)22-25-19(14-28-22)21(26)27-5/h7,9,13,15,19-20H,6,8,10-12,14H2,1-5H3/t19-,20+,23+,24+/m0/s1
InChIKeyLIERZXHTHNYJBC-HBUYNFGHSA-N
MW383.53 g/mol
LogP4.79
Rot. Bonds3

About methyl (4S)-2-[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]-4,5-dihydro-1,3-oxazole-4-carboxylate

methyl (4S)-2-[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]-4,5-dihydro-1,3-oxazole-4-carboxylate (PubChem CID 172676331) has the molecular formula C24H33NO3 and a molecular weight of 383.53 g/mol. Its IUPAC name is methyl (4S)-2-[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]-4,5-dihydro-1,3-oxazole-4-carboxylate.

Molecular Properties

Compound Namemethyl (4S)-2-[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]-4,5-dihydro-1,3-oxazole-4-carboxylate
PubChem CID172676331
Molecular FormulaC24H33NO3
Molecular Weight383.53 g/mol
Exact Mass383.25
IUPAC Namemethyl (4S)-2-[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]-4,5-dihydro-1,3-oxazole-4-carboxylate
SMILESCOC(=O)[C@@H]1COC([C@]2(C)CCC[C@]3(C)c4ccc(C(C)C)cc4CC[C@@H]23)=N1
InChIInChI=1S/C24H33NO3/c1-15(2)16-7-9-18-17(13-16)8-10-20-23(18,3)11-6-12-24(20,4)22-25-19(14-28-22)21(26)27-5/h7,9,13,15,19-20H,6,8,10-12,14H2,1-5H3/t19-,20+,23+,24+/m0/s1
InChIKeyLIERZXHTHNYJBC-HBUYNFGHSA-N
XLogP4.79
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.53
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl (4S)-2-[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]-4,5-dihydro-1,3-oxazole-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (4S)-2-[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]-4,5-dihydro-1,3-oxazole-4-carboxylate?
The IUPAC name of methyl (4S)-2-[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]-4,5-dihydro-1,3-oxazole-4-carboxylate (CID 172676331) is methyl (4S)-2-[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]-4,5-dihydro-1,3-oxazole-4-carboxylate.
What is the SMILES notation for methyl (4S)-2-[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]-4,5-dihydro-1,3-oxazole-4-carboxylate?
The canonical SMILES for methyl (4S)-2-[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]-4,5-dihydro-1,3-oxazole-4-carboxylate is COC(=O)[C@@H]1COC([C@]2(C)CCC[C@]3(C)c4ccc(C(C)C)cc4CC[C@@H]23)=N1.
What is the InChIKey of methyl (4S)-2-[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]-4,5-dihydro-1,3-oxazole-4-carboxylate?
The InChIKey is LIERZXHTHNYJBC-HBUYNFGHSA-N. The full InChI is InChI=1S/C24H33NO3/c1-15(2)16-7-9-18-17(13-16)8-10-20-23(18,3)11-6-12-24(20,4)22-25-19(14-28-22)21(26)27-5/h7,9,13,15,19-20H,6,8,10-12,14H2,1-5H3/t19-,20+,23+,24+/m0/s1.
What are the key properties of methyl (4S)-2-[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]-4,5-dihydro-1,3-oxazole-4-carboxylate?
methyl (4S)-2-[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]-4,5-dihydro-1,3-oxazole-4-carboxylate has a molecular weight of 383.53 g/mol, XLogP of 4.79, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S)-2-[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]-4,5-dihydro-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 172676331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).