(2S,4R,5R,6R)-2-[(1S)-1-[(3R,8R,9S,10R,13S,14R,17R)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethoxy]-6-methyl-1,3-dioxane-4,5-diol

C26H42O7 — CID 162838909

IUPAC(2S,4R,5R,6R)-2-[(1S)-1-[(3R,8R,9S,10R,13S,14R,17R)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethoxy]-6-methyl-1,3-dioxane-4,5-diol
SMILESC[C@H](O[C@H]1O[C@@H](O)[C@H](O)[C@@H](C)O1)[C@@]1(O)CC[C@@H]2[C@@H]3CC=C4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C
InChIInChI=1S/C26H42O7/c1-14-21(28)22(29)33-23(31-14)32-15(2)26(30)12-9-20-18-6-5-16-13-17(27)7-10-24(16,3)19(18)8-11-25(20,26)4/h5,14-15,17-23,27-30H,6-13H2,1-4H3/t14-,15+,17-,18-,19+,20-,21-,22-,23+,24+,25+,26+/m1/s1
InChIKeyMAINMVKXEJVABX-SEBMNTSFSA-N
MW466.62 g/mol
LogP2.84
Rot. Bonds3

About (2S,4R,5R,6R)-2-[(1S)-1-[(3R,8R,9S,10R,13S,14R,17R)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethoxy]-6-methyl-1,3-dioxane-4,5-diol

(2S,4R,5R,6R)-2-[(1S)-1-[(3R,8R,9S,10R,13S,14R,17R)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethoxy]-6-methyl-1,3-dioxane-4,5-diol (PubChem CID 162838909) has the molecular formula C26H42O7 and a molecular weight of 466.62 g/mol. Its IUPAC name is (2S,4R,5R,6R)-2-[(1S)-1-[(3R,8R,9S,10R,13S,14R,17R)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethoxy]-6-methyl-1,3-dioxane-4,5-diol.

Molecular Properties

Compound Name(2S,4R,5R,6R)-2-[(1S)-1-[(3R,8R,9S,10R,13S,14R,17R)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethoxy]-6-methyl-1,3-dioxane-4,5-diol
PubChem CID162838909
Molecular FormulaC26H42O7
Molecular Weight466.62 g/mol
Exact Mass466.29
IUPAC Name(2S,4R,5R,6R)-2-[(1S)-1-[(3R,8R,9S,10R,13S,14R,17R)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethoxy]-6-methyl-1,3-dioxane-4,5-diol
SMILESC[C@H](O[C@H]1O[C@@H](O)[C@H](O)[C@@H](C)O1)[C@@]1(O)CC[C@@H]2[C@@H]3CC=C4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C
InChIInChI=1S/C26H42O7/c1-14-21(28)22(29)33-23(31-14)32-15(2)26(30)12-9-20-18-6-5-16-13-17(27)7-10-24(16,3)19(18)8-11-25(20,26)4/h5,14-15,17-23,27-30H,6-13H2,1-4H3/t14-,15+,17-,18-,19+,20-,21-,22-,23+,24+,25+,26+/m1/s1
InChIKeyMAINMVKXEJVABX-SEBMNTSFSA-N
XLogP2.84
TPSA108.61 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.62
LogP ≤ 52.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2S,4R,5R,6R)-2-[(1S)-1-[(3R,8R,9S,10R,13S,14R,17R)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethoxy]-6-methyl-1,3-dioxane-4,5-diol with MolForge

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Related Compounds

(3S,8S,9R,10R,13S,14R,17S)-17-[(1R)-1-hydroxyethyl]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 124915002
(3S,8R,9S,10R,13S,14S,17R)-17-[(1R)-1-hydroxyethyl]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 71751760
methyl (2R)-2-[(3S,8R,9S,10R,13S,14S,17R)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]propanoate
CID 99571946
(3S,8S,9R,10R,13S,14S,17S)-10,13-dimethylspiro[1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-oxirane]-3-ol
CID 7725229
(17R)-10,13-dimethylspiro[1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-oxirane]-3-ol
CID 131965784
(3R,8S,9S,10R,13S,14R,17S)-10,13-dimethylspiro[1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-oxirane]-3-ol
CID 11914255
(3R,8R,9S,10R,13S,14S,17S)-10,13-dimethylspiro[1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-oxirane]-3-ol
CID 95560712
(8R,9R,10R,13S,14S)-17-bromo-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 91425385
(3S,8R,9S,10R,13S,14S)-5',5',10,13-tetramethylspiro[1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxane]-3-ol
CID 130227123
(3S,8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-trimethylsilyloxy-17-(1-trimethylsilyloxyethyl)-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol
CID 91738711
(8R,9R,10R,13S,14S)-10,13-dimethyl-17-(trifluoromethyl)-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 69043721
(3R,8S,9R,10R,13S,14S,17R)-10,13-dimethylspiro[1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-oxetane]-3-ol
CID 7088395

Frequently Asked Questions

What is the IUPAC name of (2S,4R,5R,6R)-2-[(1S)-1-[(3R,8R,9S,10R,13S,14R,17R)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethoxy]-6-methyl-1,3-dioxane-4,5-diol?
The IUPAC name of (2S,4R,5R,6R)-2-[(1S)-1-[(3R,8R,9S,10R,13S,14R,17R)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethoxy]-6-methyl-1,3-dioxane-4,5-diol (CID 162838909) is (2S,4R,5R,6R)-2-[(1S)-1-[(3R,8R,9S,10R,13S,14R,17R)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethoxy]-6-methyl-1,3-dioxane-4,5-diol.
What is the SMILES notation for (2S,4R,5R,6R)-2-[(1S)-1-[(3R,8R,9S,10R,13S,14R,17R)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethoxy]-6-methyl-1,3-dioxane-4,5-diol?
The canonical SMILES for (2S,4R,5R,6R)-2-[(1S)-1-[(3R,8R,9S,10R,13S,14R,17R)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethoxy]-6-methyl-1,3-dioxane-4,5-diol is C[C@H](O[C@H]1O[C@@H](O)[C@H](O)[C@@H](C)O1)[C@@]1(O)CC[C@@H]2[C@@H]3CC=C4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C.
What is the InChIKey of (2S,4R,5R,6R)-2-[(1S)-1-[(3R,8R,9S,10R,13S,14R,17R)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethoxy]-6-methyl-1,3-dioxane-4,5-diol?
The InChIKey is MAINMVKXEJVABX-SEBMNTSFSA-N. The full InChI is InChI=1S/C26H42O7/c1-14-21(28)22(29)33-23(31-14)32-15(2)26(30)12-9-20-18-6-5-16-13-17(27)7-10-24(16,3)19(18)8-11-25(20,26)4/h5,14-15,17-23,27-30H,6-13H2,1-4H3/t14-,15+,17-,18-,19+,20-,21-,22-,23+,24+,25+,26+/m1/s1.
What are the key properties of (2S,4R,5R,6R)-2-[(1S)-1-[(3R,8R,9S,10R,13S,14R,17R)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethoxy]-6-methyl-1,3-dioxane-4,5-diol?
(2S,4R,5R,6R)-2-[(1S)-1-[(3R,8R,9S,10R,13S,14R,17R)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethoxy]-6-methyl-1,3-dioxane-4,5-diol has a molecular weight of 466.62 g/mol, XLogP of 2.84, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R,5R,6R)-2-[(1S)-1-[(3R,8R,9S,10R,13S,14R,17R)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethoxy]-6-methyl-1,3-dioxane-4,5-diol is sourced from PubChem (CID 162838909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).