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

C21H36O2 — CID 50990049

IUPAC(5R,8S,10S,11S,13S,14S,17S)-10,11,13,17-tetramethyl-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-11,17-diol
SMILESCC1(O)C[C@@]2(C)[C@@H](CC[C@]2(C)O)[C@@H]2CC[C@H]3CCCC[C@]3(C)C21
InChIInChI=1S/C21H36O2/c1-18-11-6-5-7-14(18)8-9-15-16-10-12-21(4,23)19(16,2)13-20(3,22)17(15)18/h14-17,22-23H,5-13H2,1-4H3/t14-,15+,16+,17?,18+,19+,20?,21+/m1/s1
InChIKeyAUJYFVLNTWWEIM-YDTMHBHSSA-N
MW320.52 g/mol
LogP4.53
Rot. Bonds

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

(5R,8S,10S,11S,13S,14S,17S)-10,11,13,17-tetramethyl-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-11,17-diol (PubChem CID 50990049) has the molecular formula C21H36O2 and a molecular weight of 320.52 g/mol. Its IUPAC name is (5R,8S,10S,11S,13S,14S,17S)-10,11,13,17-tetramethyl-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-11,17-diol.

Molecular Properties

Compound Name(5R,8S,10S,11S,13S,14S,17S)-10,11,13,17-tetramethyl-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-11,17-diol
PubChem CID50990049
Molecular FormulaC21H36O2
Molecular Weight320.52 g/mol
Exact Mass320.27
IUPAC Name(5R,8S,10S,11S,13S,14S,17S)-10,11,13,17-tetramethyl-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-11,17-diol
SMILESCC1(O)C[C@@]2(C)[C@@H](CC[C@]2(C)O)[C@@H]2CC[C@H]3CCCC[C@]3(C)C21
InChIInChI=1S/C21H36O2/c1-18-11-6-5-7-14(18)8-9-15-16-10-12-21(4,23)19(16,2)13-20(3,22)17(15)18/h14-17,22-23H,5-13H2,1-4H3/t14-,15+,16+,17?,18+,19+,20?,21+/m1/s1
InChIKeyAUJYFVLNTWWEIM-YDTMHBHSSA-N
XLogP4.53
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.52
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

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Related Compounds

(5S,8S,9R,10S,13S,14S,17S)-10,13,17-trimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ol
CID 7177692
(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
(14S,15R)-10,13,15-trimethyl-1,2,3,4,5,6,7,8,9,11,12,14,16,17-tetradecahydrocyclopenta[a]phenanthren-15-ol
CID 23738055
(5R,8R,9S,10S,13R,14S)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,16,17-tetradecahydrocyclopenta[a]phenanthrene-15,15-diol
CID 154084335
(5R,8R,9S,10S,13R,14R,17S)-17-ethynyl-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ol
CID 11867794
(5R,8R,9S,10S,13S,14R,17R)-17-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17-carbonitrile
CID 124903162
(5S,8R,9S,10S,13S,14S,17S)-17-ethynyl-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ol
CID 99566191
(5R,8R,9S,10S,13S,14S,17S)-17-(2-chloroethynyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ol
CID 99566152
(5S,8S,9R,10S,13S,14R,17S)-17-(2-chloroethynyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ol
CID 124768831
(5S,8R,9S,10S,13S,14S,17S)-17-(2-chloroethynyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ol
CID 99566153
(8R,10S,13S,17R)-10,13-dimethyl-17-propan-2-yl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ol
CID 165146159
(5R,8R,9S,10S,13S,14S,17R)-10,13-dimethyl-17-propan-2-yl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ol
CID 155640298

Frequently Asked Questions

What is the IUPAC name of (5R,8S,10S,11S,13S,14S,17S)-10,11,13,17-tetramethyl-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-11,17-diol?
The IUPAC name of (5R,8S,10S,11S,13S,14S,17S)-10,11,13,17-tetramethyl-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-11,17-diol (CID 50990049) is (5R,8S,10S,11S,13S,14S,17S)-10,11,13,17-tetramethyl-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-11,17-diol.
What is the SMILES notation for (5R,8S,10S,11S,13S,14S,17S)-10,11,13,17-tetramethyl-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-11,17-diol?
The canonical SMILES for (5R,8S,10S,11S,13S,14S,17S)-10,11,13,17-tetramethyl-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-11,17-diol is CC1(O)C[C@@]2(C)[C@@H](CC[C@]2(C)O)[C@@H]2CC[C@H]3CCCC[C@]3(C)C21.
What is the InChIKey of (5R,8S,10S,11S,13S,14S,17S)-10,11,13,17-tetramethyl-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-11,17-diol?
The InChIKey is AUJYFVLNTWWEIM-YDTMHBHSSA-N. The full InChI is InChI=1S/C21H36O2/c1-18-11-6-5-7-14(18)8-9-15-16-10-12-21(4,23)19(16,2)13-20(3,22)17(15)18/h14-17,22-23H,5-13H2,1-4H3/t14-,15+,16+,17?,18+,19+,20?,21+/m1/s1.
What are the key properties of (5R,8S,10S,11S,13S,14S,17S)-10,11,13,17-tetramethyl-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-11,17-diol?
(5R,8S,10S,11S,13S,14S,17S)-10,11,13,17-tetramethyl-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-11,17-diol has a molecular weight of 320.52 g/mol, XLogP of 4.53, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,8S,10S,11S,13S,14S,17S)-10,11,13,17-tetramethyl-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-11,17-diol is sourced from PubChem (CID 50990049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).