methyl (1R,4aS,9S,10S,10aR)-10-acetyloxy-5,9-dihydroxy-1,4a-dimethyl-4-oxo-7-propan-2-yl-3,9,10,10a-tetrahydro-2H-phenanthrene-1-carboxylate

C23H30O7 — CID 124853482

IUPACmethyl (1R,4aS,9S,10S,10aR)-10-acetyloxy-5,9-dihydroxy-1,4a-dimethyl-4-oxo-7-propan-2-yl-3,9,10,10a-tetrahydro-2H-phenanthrene-1-carboxylate
SMILESCOC(=O)[C@]1(C)CCC(=O)[C@]2(C)c3c(O)cc(C(C)C)cc3[C@H](O)[C@@H](OC(C)=O)[C@@H]12
InChIInChI=1S/C23H30O7/c1-11(2)13-9-14-17(15(25)10-13)23(5)16(26)7-8-22(4,21(28)29-6)20(23)19(18(14)27)30-12(3)24/h9-11,18-20,25,27H,7-8H2,1-6H3/t18-,19+,20-,22+,23+/m0/s1
InChIKeyPRXFPPAVWQDTHT-XTUPKSGUSA-N
MW418.49 g/mol
LogP2.91
Rot. Bonds3

About methyl (1R,4aS,9S,10S,10aR)-10-acetyloxy-5,9-dihydroxy-1,4a-dimethyl-4-oxo-7-propan-2-yl-3,9,10,10a-tetrahydro-2H-phenanthrene-1-carboxylate

methyl (1R,4aS,9S,10S,10aR)-10-acetyloxy-5,9-dihydroxy-1,4a-dimethyl-4-oxo-7-propan-2-yl-3,9,10,10a-tetrahydro-2H-phenanthrene-1-carboxylate (PubChem CID 124853482) has the molecular formula C23H30O7 and a molecular weight of 418.49 g/mol. Its IUPAC name is methyl (1R,4aS,9S,10S,10aR)-10-acetyloxy-5,9-dihydroxy-1,4a-dimethyl-4-oxo-7-propan-2-yl-3,9,10,10a-tetrahydro-2H-phenanthrene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,4aS,9S,10S,10aR)-10-acetyloxy-5,9-dihydroxy-1,4a-dimethyl-4-oxo-7-propan-2-yl-3,9,10,10a-tetrahydro-2H-phenanthrene-1-carboxylate
PubChem CID124853482
Molecular FormulaC23H30O7
Molecular Weight418.49 g/mol
Exact Mass418.20
IUPAC Namemethyl (1R,4aS,9S,10S,10aR)-10-acetyloxy-5,9-dihydroxy-1,4a-dimethyl-4-oxo-7-propan-2-yl-3,9,10,10a-tetrahydro-2H-phenanthrene-1-carboxylate
SMILESCOC(=O)[C@]1(C)CCC(=O)[C@]2(C)c3c(O)cc(C(C)C)cc3[C@H](O)[C@@H](OC(C)=O)[C@@H]12
InChIInChI=1S/C23H30O7/c1-11(2)13-9-14-17(15(25)10-13)23(5)16(26)7-8-22(4,21(28)29-6)20(23)19(18(14)27)30-12(3)24/h9-11,18-20,25,27H,7-8H2,1-6H3/t18-,19+,20-,22+,23+/m0/s1
InChIKeyPRXFPPAVWQDTHT-XTUPKSGUSA-N
XLogP2.91
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.49
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl (1R,4aS,9S,10S,10aR)-10-acetyloxy-5,9-dihydroxy-1,4a-dimethyl-4-oxo-7-propan-2-yl-3,9,10,10a-tetrahydro-2H-phenanthrene-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (1R,4S,4aS,9S,10R,10aR)-10-acetyloxy-4,5,9-trihydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
CID 124853782
methyl (1R,4S,4aS,9S,10S,10aR)-4,10-diacetyloxy-5,9-dihydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
CID 46933232
methyl (1S,2S,4R,4aR,9R,10S,10aR)-2,4,10-triacetyloxy-5,9-dihydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
CID 95790171
methyl (1R,4S,4aS,9R,10S,10aR)-10-acetyloxy-4,6,9-trihydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
CID 95790166
methyl (1R,4aS,10R,10aS)-10-bromo-1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylate
CID 92522923
methyl (1R,4aS,9R,10aR)-9-hydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
CID 14448060
methyl (1R,4aS,10aR)-9-hydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
CID 14448062
[(1R,2R,3S,4aR,8S)-3,8-dihydroxy-4a,8-dimethyl-5-oxo-2-propan-2-yl-2,3,4,6,7,8a-hexahydro-1H-naphthalen-1-yl] acetate
CID 44631233
(1,1,4-trimethyl-3-oxo-6-propan-2-yl-2H-inden-2-yl) acetate
CID 155801794
methyl (1S,4aS,10aR)-5-hydroxy-8-methoxy-1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylate
CID 10904845
methyl (1R,4aS)-1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylate
CID 6710737
methyl 1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,8a,9,10,10a-decahydrophenanthrene-1-carboxylate
CID 578287

Frequently Asked Questions

What is the IUPAC name of methyl (1R,4aS,9S,10S,10aR)-10-acetyloxy-5,9-dihydroxy-1,4a-dimethyl-4-oxo-7-propan-2-yl-3,9,10,10a-tetrahydro-2H-phenanthrene-1-carboxylate?
The IUPAC name of methyl (1R,4aS,9S,10S,10aR)-10-acetyloxy-5,9-dihydroxy-1,4a-dimethyl-4-oxo-7-propan-2-yl-3,9,10,10a-tetrahydro-2H-phenanthrene-1-carboxylate (CID 124853482) is methyl (1R,4aS,9S,10S,10aR)-10-acetyloxy-5,9-dihydroxy-1,4a-dimethyl-4-oxo-7-propan-2-yl-3,9,10,10a-tetrahydro-2H-phenanthrene-1-carboxylate.
What is the SMILES notation for methyl (1R,4aS,9S,10S,10aR)-10-acetyloxy-5,9-dihydroxy-1,4a-dimethyl-4-oxo-7-propan-2-yl-3,9,10,10a-tetrahydro-2H-phenanthrene-1-carboxylate?
The canonical SMILES for methyl (1R,4aS,9S,10S,10aR)-10-acetyloxy-5,9-dihydroxy-1,4a-dimethyl-4-oxo-7-propan-2-yl-3,9,10,10a-tetrahydro-2H-phenanthrene-1-carboxylate is COC(=O)[C@]1(C)CCC(=O)[C@]2(C)c3c(O)cc(C(C)C)cc3[C@H](O)[C@@H](OC(C)=O)[C@@H]12.
What is the InChIKey of methyl (1R,4aS,9S,10S,10aR)-10-acetyloxy-5,9-dihydroxy-1,4a-dimethyl-4-oxo-7-propan-2-yl-3,9,10,10a-tetrahydro-2H-phenanthrene-1-carboxylate?
The InChIKey is PRXFPPAVWQDTHT-XTUPKSGUSA-N. The full InChI is InChI=1S/C23H30O7/c1-11(2)13-9-14-17(15(25)10-13)23(5)16(26)7-8-22(4,21(28)29-6)20(23)19(18(14)27)30-12(3)24/h9-11,18-20,25,27H,7-8H2,1-6H3/t18-,19+,20-,22+,23+/m0/s1.
What are the key properties of methyl (1R,4aS,9S,10S,10aR)-10-acetyloxy-5,9-dihydroxy-1,4a-dimethyl-4-oxo-7-propan-2-yl-3,9,10,10a-tetrahydro-2H-phenanthrene-1-carboxylate?
methyl (1R,4aS,9S,10S,10aR)-10-acetyloxy-5,9-dihydroxy-1,4a-dimethyl-4-oxo-7-propan-2-yl-3,9,10,10a-tetrahydro-2H-phenanthrene-1-carboxylate has a molecular weight of 418.49 g/mol, XLogP of 2.91, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,4aS,9S,10S,10aR)-10-acetyloxy-5,9-dihydroxy-1,4a-dimethyl-4-oxo-7-propan-2-yl-3,9,10,10a-tetrahydro-2H-phenanthrene-1-carboxylate is sourced from PubChem (CID 124853482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).