(5R,8S,9S,10S,11S,13S,14S,17S)-17-(2-hydroxyethyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-11,17-diol

C21H36O3 — CID 69229624

IUPAC(5R,8S,9S,10S,11S,13S,14S,17S)-17-(2-hydroxyethyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-11,17-diol
SMILESC[C@]12CCCC[C@@H]1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)CCO
InChIInChI=1S/C21H36O3/c1-19-9-4-3-5-14(19)6-7-15-16-8-10-21(24,11-12-22)20(16,2)13-17(23)18(15)19/h14-18,22-24H,3-13H2,1-2H3/t14-,15+,16+,17+,18-,19+,20+,21+/m1/s1
InChIKeyOJRGUACWLOZZEN-WKBNOSBISA-N
MW336.52 g/mol
LogP3.50
Rot. Bonds2

About (5R,8S,9S,10S,11S,13S,14S,17S)-17-(2-hydroxyethyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-11,17-diol

(5R,8S,9S,10S,11S,13S,14S,17S)-17-(2-hydroxyethyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-11,17-diol (PubChem CID 69229624) has the molecular formula C21H36O3 and a molecular weight of 336.52 g/mol. Its IUPAC name is (5R,8S,9S,10S,11S,13S,14S,17S)-17-(2-hydroxyethyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-11,17-diol.

Molecular Properties

Compound Name(5R,8S,9S,10S,11S,13S,14S,17S)-17-(2-hydroxyethyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-11,17-diol
PubChem CID69229624
Molecular FormulaC21H36O3
Molecular Weight336.52 g/mol
Exact Mass336.27
IUPAC Name(5R,8S,9S,10S,11S,13S,14S,17S)-17-(2-hydroxyethyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-11,17-diol
SMILESC[C@]12CCCC[C@@H]1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)CCO
InChIInChI=1S/C21H36O3/c1-19-9-4-3-5-14(19)6-7-15-16-8-10-21(24,11-12-22)20(16,2)13-17(23)18(15)19/h14-18,22-24H,3-13H2,1-2H3/t14-,15+,16+,17+,18-,19+,20+,21+/m1/s1
InChIKeyOJRGUACWLOZZEN-WKBNOSBISA-N
XLogP3.50
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.52
LogP ≤ 53.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (5R,8S,9S,10S,11S,13S,14S,17S)-17-(2-hydroxyethyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-11,17-diol with MolForge

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Related Compounds

(5R,8S,9S,10S,11R,13S,14S,17R)-10,13,17-trimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-11,17-diol
CID 99574892
[2-[(10S,13S,17R)-11,17-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 51018110
(5S,8S,9S,10S,11S,13R,14S,17R)-17-(2-hydroxyethyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-11-ol
CID 66995398
(5R,8R,9R,10S,11R,13S,14R,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-11,17-diol
CID 125028051
(8S,9S,10S,13R,14S,17S)-17-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-11-ol
CID 57083830
(5R,17S)-17-amino-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-11-ol
CID 21879
(5R,8R,9S,10S,13S,14S,17R)-17-ethyl-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ol
CID 68753529
(8S,9S,10R,11S,13S,14S,17S)-17-(2-hydroxyethyl)-10,13-dimethyl-3,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-11,17-diol
CID 141124295
(5R,8R,9R,10S,13S,14S,17S)-17-[[bis(2-hydroxyethyl)amino]methyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ol
CID 124897848
(10S,13S,17S)-17-[(2-hydroxyethylamino)methyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ol
CID 17386576
(10S,13S,17S)-17-[[bis(2-hydroxyethyl)amino]methyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ol
CID 17386577
(5S,8R,9S,10S,13R,14R,17S)-17-[(2-hydroxyethylamino)methyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ol
CID 11891525

Frequently Asked Questions

What is the IUPAC name of (5R,8S,9S,10S,11S,13S,14S,17S)-17-(2-hydroxyethyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-11,17-diol?
The IUPAC name of (5R,8S,9S,10S,11S,13S,14S,17S)-17-(2-hydroxyethyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-11,17-diol (CID 69229624) is (5R,8S,9S,10S,11S,13S,14S,17S)-17-(2-hydroxyethyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-11,17-diol.
What is the SMILES notation for (5R,8S,9S,10S,11S,13S,14S,17S)-17-(2-hydroxyethyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-11,17-diol?
The canonical SMILES for (5R,8S,9S,10S,11S,13S,14S,17S)-17-(2-hydroxyethyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-11,17-diol is C[C@]12CCCC[C@@H]1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)CCO.
What is the InChIKey of (5R,8S,9S,10S,11S,13S,14S,17S)-17-(2-hydroxyethyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-11,17-diol?
The InChIKey is OJRGUACWLOZZEN-WKBNOSBISA-N. The full InChI is InChI=1S/C21H36O3/c1-19-9-4-3-5-14(19)6-7-15-16-8-10-21(24,11-12-22)20(16,2)13-17(23)18(15)19/h14-18,22-24H,3-13H2,1-2H3/t14-,15+,16+,17+,18-,19+,20+,21+/m1/s1.
What are the key properties of (5R,8S,9S,10S,11S,13S,14S,17S)-17-(2-hydroxyethyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-11,17-diol?
(5R,8S,9S,10S,11S,13S,14S,17S)-17-(2-hydroxyethyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-11,17-diol has a molecular weight of 336.52 g/mol, XLogP of 3.50, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,8S,9S,10S,11S,13S,14S,17S)-17-(2-hydroxyethyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-11,17-diol is sourced from PubChem (CID 69229624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).