methyl (3S,7R,8R,10S,13S,14S)-3-(2-hydroxyacetyl)oxy-10,13-dimethyl-17-oxo-1,2,3,4,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-7-carboxylate

C23H30O6 — CID 71210953

IUPACmethyl (3S,7R,8R,10S,13S,14S)-3-(2-hydroxyacetyl)oxy-10,13-dimethyl-17-oxo-1,2,3,4,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-7-carboxylate
SMILESCOC(=O)[C@@H]1C=C2C[C@@H](OC(=O)CO)CC[C@]2(C)C2=CC[C@]3(C)C(=O)CC[C@H]3[C@@H]21
InChIInChI=1S/C23H30O6/c1-22-8-6-14(29-19(26)12-24)10-13(22)11-15(21(27)28-3)20-16-4-5-18(25)23(16,2)9-7-17(20)22/h7,11,14-16,20,24H,4-6,8-10,12H2,1-3H3/t14-,15+,16-,20-,22-,23-/m0/s1
InChIKeyGKUGOLVJBFWABG-CGWZRCHNSA-N
MW402.49 g/mol
LogP2.74
Rot. Bonds3

About methyl (3S,7R,8R,10S,13S,14S)-3-(2-hydroxyacetyl)oxy-10,13-dimethyl-17-oxo-1,2,3,4,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-7-carboxylate

methyl (3S,7R,8R,10S,13S,14S)-3-(2-hydroxyacetyl)oxy-10,13-dimethyl-17-oxo-1,2,3,4,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-7-carboxylate (PubChem CID 71210953) has the molecular formula C23H30O6 and a molecular weight of 402.49 g/mol. Its IUPAC name is methyl (3S,7R,8R,10S,13S,14S)-3-(2-hydroxyacetyl)oxy-10,13-dimethyl-17-oxo-1,2,3,4,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-7-carboxylate.

Molecular Properties

Compound Namemethyl (3S,7R,8R,10S,13S,14S)-3-(2-hydroxyacetyl)oxy-10,13-dimethyl-17-oxo-1,2,3,4,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-7-carboxylate
PubChem CID71210953
Molecular FormulaC23H30O6
Molecular Weight402.49 g/mol
Exact Mass402.20
IUPAC Namemethyl (3S,7R,8R,10S,13S,14S)-3-(2-hydroxyacetyl)oxy-10,13-dimethyl-17-oxo-1,2,3,4,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-7-carboxylate
SMILESCOC(=O)[C@@H]1C=C2C[C@@H](OC(=O)CO)CC[C@]2(C)C2=CC[C@]3(C)C(=O)CC[C@H]3[C@@H]21
InChIInChI=1S/C23H30O6/c1-22-8-6-14(29-19(26)12-24)10-13(22)11-15(21(27)28-3)20-16-4-5-18(25)23(16,2)9-7-17(20)22/h7,11,14-16,20,24H,4-6,8-10,12H2,1-3H3/t14-,15+,16-,20-,22-,23-/m0/s1
InChIKeyGKUGOLVJBFWABG-CGWZRCHNSA-N
XLogP2.74
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.49
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl (3S,7R,8R,10S,13S,14S)-3-(2-hydroxyacetyl)oxy-10,13-dimethyl-17-oxo-1,2,3,4,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-7-carboxylate with MolForge

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Related Compounds

methyl (3S,7R,8R,10S,13S,14S)-3-methoxycarbonyloxy-10,13-dimethyl-17-oxo-1,2,3,4,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-7-carboxylate
CID 58825370
ethane;[(10S)-7-methoxy-10,13-dimethyl-17-oxo-1,2,3,4,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-yl] methyl carbonate;methoxymethane
CID 142894723
7,10,13-trimethyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 20779739
bis[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] butanedioate
CID 67415839
[(3S,10R,13S)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] propanoate
CID 177275611
[(3S,7R,10R,13S)-3-methoxycarbonyloxy-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-7-yl] methyl carbonate
CID 134866475
[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] 2-chloroacetate
CID 99573896
[(3S,7S,10R,13S)-7-hydroxy-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] butanoate
CID 10270782
4-[[(3R,8S,9R,10R,13S,14R)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid
CID 124867880
[(8R,9R,10R,13S,14S)-7-methoxy-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 67171818
[(3R,8R,9R,10R,13S,14R)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] heptanoate
CID 11893678
[(3R,8S,9R,10R,13R,14R)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] heptanoate
CID 124897796

Frequently Asked Questions

What is the IUPAC name of methyl (3S,7R,8R,10S,13S,14S)-3-(2-hydroxyacetyl)oxy-10,13-dimethyl-17-oxo-1,2,3,4,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-7-carboxylate?
The IUPAC name of methyl (3S,7R,8R,10S,13S,14S)-3-(2-hydroxyacetyl)oxy-10,13-dimethyl-17-oxo-1,2,3,4,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-7-carboxylate (CID 71210953) is methyl (3S,7R,8R,10S,13S,14S)-3-(2-hydroxyacetyl)oxy-10,13-dimethyl-17-oxo-1,2,3,4,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-7-carboxylate.
What is the SMILES notation for methyl (3S,7R,8R,10S,13S,14S)-3-(2-hydroxyacetyl)oxy-10,13-dimethyl-17-oxo-1,2,3,4,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-7-carboxylate?
The canonical SMILES for methyl (3S,7R,8R,10S,13S,14S)-3-(2-hydroxyacetyl)oxy-10,13-dimethyl-17-oxo-1,2,3,4,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-7-carboxylate is COC(=O)[C@@H]1C=C2C[C@@H](OC(=O)CO)CC[C@]2(C)C2=CC[C@]3(C)C(=O)CC[C@H]3[C@@H]21.
What is the InChIKey of methyl (3S,7R,8R,10S,13S,14S)-3-(2-hydroxyacetyl)oxy-10,13-dimethyl-17-oxo-1,2,3,4,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-7-carboxylate?
The InChIKey is GKUGOLVJBFWABG-CGWZRCHNSA-N. The full InChI is InChI=1S/C23H30O6/c1-22-8-6-14(29-19(26)12-24)10-13(22)11-15(21(27)28-3)20-16-4-5-18(25)23(16,2)9-7-17(20)22/h7,11,14-16,20,24H,4-6,8-10,12H2,1-3H3/t14-,15+,16-,20-,22-,23-/m0/s1.
What are the key properties of methyl (3S,7R,8R,10S,13S,14S)-3-(2-hydroxyacetyl)oxy-10,13-dimethyl-17-oxo-1,2,3,4,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-7-carboxylate?
methyl (3S,7R,8R,10S,13S,14S)-3-(2-hydroxyacetyl)oxy-10,13-dimethyl-17-oxo-1,2,3,4,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-7-carboxylate has a molecular weight of 402.49 g/mol, XLogP of 2.74, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,7R,8R,10S,13S,14S)-3-(2-hydroxyacetyl)oxy-10,13-dimethyl-17-oxo-1,2,3,4,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-7-carboxylate is sourced from PubChem (CID 71210953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).