4-O-[(7-hydroxy-1,4a,10a-trimethyl-9-oxo-7-propan-2-yl-3,4,4b,5,6,10-hexahydro-2H-phenanthren-1-yl)methyl] 1-O-methyl butanedioate

C26H40O6 — CID 75179831

IUPAC4-O-[(7-hydroxy-1,4a,10a-trimethyl-9-oxo-7-propan-2-yl-3,4,4b,5,6,10-hexahydro-2H-phenanthren-1-yl)methyl] 1-O-methyl butanedioate
SMILESCOC(=O)CCC(=O)OCC1(C)CCCC2(C)C3CCC(O)(C(C)C)C=C3C(=O)CC12C
InChIInChI=1S/C26H40O6/c1-17(2)26(30)13-10-19-18(14-26)20(27)15-25(5)23(3,11-7-12-24(19,25)4)16-32-22(29)9-8-21(28)31-6/h14,17,19,30H,7-13,15-16H2,1-6H3
InChIKeyAHBQIYSLXQMIEO-UHFFFAOYSA-N
MW448.60 g/mol
LogP4.38
Rot. Bonds6

About 4-O-[(7-hydroxy-1,4a,10a-trimethyl-9-oxo-7-propan-2-yl-3,4,4b,5,6,10-hexahydro-2H-phenanthren-1-yl)methyl] 1-O-methyl butanedioate

4-O-[(7-hydroxy-1,4a,10a-trimethyl-9-oxo-7-propan-2-yl-3,4,4b,5,6,10-hexahydro-2H-phenanthren-1-yl)methyl] 1-O-methyl butanedioate (PubChem CID 75179831) has the molecular formula C26H40O6 and a molecular weight of 448.60 g/mol. Its IUPAC name is 4-O-[(7-hydroxy-1,4a,10a-trimethyl-9-oxo-7-propan-2-yl-3,4,4b,5,6,10-hexahydro-2H-phenanthren-1-yl)methyl] 1-O-methyl butanedioate.

Molecular Properties

Compound Name4-O-[(7-hydroxy-1,4a,10a-trimethyl-9-oxo-7-propan-2-yl-3,4,4b,5,6,10-hexahydro-2H-phenanthren-1-yl)methyl] 1-O-methyl butanedioate
PubChem CID75179831
Molecular FormulaC26H40O6
Molecular Weight448.60 g/mol
Exact Mass448.28
IUPAC Name4-O-[(7-hydroxy-1,4a,10a-trimethyl-9-oxo-7-propan-2-yl-3,4,4b,5,6,10-hexahydro-2H-phenanthren-1-yl)methyl] 1-O-methyl butanedioate
SMILESCOC(=O)CCC(=O)OCC1(C)CCCC2(C)C3CCC(O)(C(C)C)C=C3C(=O)CC12C
InChIInChI=1S/C26H40O6/c1-17(2)26(30)13-10-19-18(14-26)20(27)15-25(5)23(3,11-7-12-24(19,25)4)16-32-22(29)9-8-21(28)31-6/h14,17,19,30H,7-13,15-16H2,1-6H3
InChIKeyAHBQIYSLXQMIEO-UHFFFAOYSA-N
XLogP4.38
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.60
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-O-[(7-hydroxy-1,4a,10a-trimethyl-9-oxo-7-propan-2-yl-3,4,4b,5,6,10-hexahydro-2H-phenanthren-1-yl)methyl] 1-O-methyl butanedioate with MolForge

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Related Compounds

(4aR,4bR,7S,10aS)-7-hydroxy-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-9-one
CID 102251005
2,7-dihydroxy-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-9-one
CID 163027027
[2-[(8R,9R,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-(cyclohexylmethylamino)-4-oxobutanoate
CID 124898378
(2R)-2-[[4-[2-[(8R,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoyl]amino]-3-methylbutanoic acid
CID 95371924
2-[[4-[2-[(10R,13S,17R)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoyl]amino]-3-methylbutanoic acid
CID 135639368
methyl 2-[(1S,2R)-2-hydroxy-2-phenylcyclohexyl]acetate
CID 100982423
methyl 4-[(8S,17R)-9-amino-8,10,13-trimethyl-7-oxo-1,2,3,4,5,6,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 145341184
1-O-methyl 4-O-(1-methylcyclopentyl) butanedioate
CID 177097528
4-amino-3-methoxy-N-(1-methylcyclobutyl)butanamide
CID 103156687
methyl 3-[(3S)-3-hydroxy-2-oxooxolan-3-yl]propanoate
CID 15449666
methyl 3-[[2-[1-[(4-methylphenyl)methyl]-5-oxopyrrolidin-2-yl]acetyl]amino]butanoate
CID 175838128
[2-[(8S,9S,10R,11S,13S,14R,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-[[(2S)-butan-2-yl]amino]-4-oxobutanoate
CID 124898331

Frequently Asked Questions

What is the IUPAC name of 4-O-[(7-hydroxy-1,4a,10a-trimethyl-9-oxo-7-propan-2-yl-3,4,4b,5,6,10-hexahydro-2H-phenanthren-1-yl)methyl] 1-O-methyl butanedioate?
The IUPAC name of 4-O-[(7-hydroxy-1,4a,10a-trimethyl-9-oxo-7-propan-2-yl-3,4,4b,5,6,10-hexahydro-2H-phenanthren-1-yl)methyl] 1-O-methyl butanedioate (CID 75179831) is 4-O-[(7-hydroxy-1,4a,10a-trimethyl-9-oxo-7-propan-2-yl-3,4,4b,5,6,10-hexahydro-2H-phenanthren-1-yl)methyl] 1-O-methyl butanedioate.
What is the SMILES notation for 4-O-[(7-hydroxy-1,4a,10a-trimethyl-9-oxo-7-propan-2-yl-3,4,4b,5,6,10-hexahydro-2H-phenanthren-1-yl)methyl] 1-O-methyl butanedioate?
The canonical SMILES for 4-O-[(7-hydroxy-1,4a,10a-trimethyl-9-oxo-7-propan-2-yl-3,4,4b,5,6,10-hexahydro-2H-phenanthren-1-yl)methyl] 1-O-methyl butanedioate is COC(=O)CCC(=O)OCC1(C)CCCC2(C)C3CCC(O)(C(C)C)C=C3C(=O)CC12C.
What is the InChIKey of 4-O-[(7-hydroxy-1,4a,10a-trimethyl-9-oxo-7-propan-2-yl-3,4,4b,5,6,10-hexahydro-2H-phenanthren-1-yl)methyl] 1-O-methyl butanedioate?
The InChIKey is AHBQIYSLXQMIEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40O6/c1-17(2)26(30)13-10-19-18(14-26)20(27)15-25(5)23(3,11-7-12-24(19,25)4)16-32-22(29)9-8-21(28)31-6/h14,17,19,30H,7-13,15-16H2,1-6H3.
What are the key properties of 4-O-[(7-hydroxy-1,4a,10a-trimethyl-9-oxo-7-propan-2-yl-3,4,4b,5,6,10-hexahydro-2H-phenanthren-1-yl)methyl] 1-O-methyl butanedioate?
4-O-[(7-hydroxy-1,4a,10a-trimethyl-9-oxo-7-propan-2-yl-3,4,4b,5,6,10-hexahydro-2H-phenanthren-1-yl)methyl] 1-O-methyl butanedioate has a molecular weight of 448.60 g/mol, XLogP of 4.38, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[(7-hydroxy-1,4a,10a-trimethyl-9-oxo-7-propan-2-yl-3,4,4b,5,6,10-hexahydro-2H-phenanthren-1-yl)methyl] 1-O-methyl butanedioate is sourced from PubChem (CID 75179831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).