17-(1,2-dihydroxyethyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,7,17-triol

C21H34O5 — CID 77398051

IUPAC17-(1,2-dihydroxyethyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,7,17-triol
SMILESCC12CCC(O)CC1CC(O)C1C2=CCC2(C)C1CCC2(O)C(O)CO
InChIInChI=1S/C21H34O5/c1-19-6-3-13(23)9-12(19)10-16(24)18-14(19)4-7-20(2)15(18)5-8-21(20,26)17(25)11-22/h4,12-13,15-18,22-26H,3,5-11H2,1-2H3
InChIKeyOJRAIYYEUWULLJ-UHFFFAOYSA-N
MW366.50 g/mol
LogP1.37
Rot. Bonds2

About 17-(1,2-dihydroxyethyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,7,17-triol

17-(1,2-dihydroxyethyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,7,17-triol (PubChem CID 77398051) has the molecular formula C21H34O5 and a molecular weight of 366.50 g/mol. Its IUPAC name is 17-(1,2-dihydroxyethyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,7,17-triol.

Molecular Properties

Compound Name17-(1,2-dihydroxyethyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,7,17-triol
PubChem CID77398051
Molecular FormulaC21H34O5
Molecular Weight366.50 g/mol
Exact Mass366.24
IUPAC Name17-(1,2-dihydroxyethyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,7,17-triol
SMILESCC12CCC(O)CC1CC(O)C1C2=CCC2(C)C1CCC2(O)C(O)CO
InChIInChI=1S/C21H34O5/c1-19-6-3-13(23)9-12(19)10-16(24)18-14(19)4-7-20(2)15(18)5-8-21(20,26)17(25)11-22/h4,12-13,15-18,22-26H,3,5-11H2,1-2H3
InChIKeyOJRAIYYEUWULLJ-UHFFFAOYSA-N
XLogP1.37
TPSA101.15 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.50
LogP ≤ 51.37
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 17-(1,2-dihydroxyethyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,7,17-triol with MolForge

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Related Compounds

(3S,5R,8S,9S,10S,11R,13S,14S,17R)-17-[(1R)-1,2-dihydroxyethyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,11,17-triol
CID 99574811
1-[(3R,5R,8S,10S,13S,14S,16S,17R)-3,17-dihydroxy-10,13,16-trimethyl-1,2,3,4,5,6,7,8,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 134990987
(8S,10R,11S,13S,14S,17R)-17-[(1R)-1,2-dihydroxyethyl]-11,17-dihydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 154825102
(10R,13S,17S)-17-(1,2-dihydroxyethyl)-11,17-dihydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 91746426
(1S)-1-[(5R,8R,9S,10S,13R,14R,17R)-17-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethane-1,2-diol
CID 125028210
[(2S)-2-hydroxy-2-[(3R,5S,8S,9R,10S,11R,13R,14R,17R)-3,11,17-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethyl] acetate
CID 125030810
(1'S,5'S,6'R,9'S,10'S)-6'-(1-hydroxy-2-methoxyethyl)-5'-methylspiro[1,3-dioxolane-2,15'-18-oxapentacyclo[11.4.1.01,13.02,10.05,9]octadec-2-ene]-6'-ol
CID 91037506
(3R,5R,9R,10S,13S,14S,17R)-17-[(1R)-1-hydroxyethyl]-10,13-dimethyl-1,2,3,4,5,6,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 10449573
(9R,10S,13S,14S,17R)-17-(1-hydroxyethyl)-10,13-dimethyl-1,2,3,4,5,6,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 69492357
(3R,5R,8R,9S,10S,13R,14R,17S)-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 124916808
(3S,5S,8R,9S,10S,13S,14S,17R)-17-(1-hydroxyethyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 6452573
(8S,9S,10R,13S,14S,17R)-17-[(1R)-1,2-dihydroxyethyl]-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione
CID 13367714

Frequently Asked Questions

What is the IUPAC name of 17-(1,2-dihydroxyethyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,7,17-triol?
The IUPAC name of 17-(1,2-dihydroxyethyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,7,17-triol (CID 77398051) is 17-(1,2-dihydroxyethyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,7,17-triol.
What is the SMILES notation for 17-(1,2-dihydroxyethyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,7,17-triol?
The canonical SMILES for 17-(1,2-dihydroxyethyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,7,17-triol is CC12CCC(O)CC1CC(O)C1C2=CCC2(C)C1CCC2(O)C(O)CO.
What is the InChIKey of 17-(1,2-dihydroxyethyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,7,17-triol?
The InChIKey is OJRAIYYEUWULLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34O5/c1-19-6-3-13(23)9-12(19)10-16(24)18-14(19)4-7-20(2)15(18)5-8-21(20,26)17(25)11-22/h4,12-13,15-18,22-26H,3,5-11H2,1-2H3.
What are the key properties of 17-(1,2-dihydroxyethyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,7,17-triol?
17-(1,2-dihydroxyethyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,7,17-triol has a molecular weight of 366.50 g/mol, XLogP of 1.37, 2 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 17-(1,2-dihydroxyethyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,7,17-triol is sourced from PubChem (CID 77398051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).