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

C21H36O2 — CID 101431515

IUPAC(3R,5R,8R,9R,10S,13S,14S,17S)-13,17-diethyl-2,3,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
SMILESCC[C@]1(O)CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@@H]4[C@H]3CC[C@@]21CC
InChIInChI=1S/C21H36O2/c1-3-20-11-9-17-16-8-6-15(22)13-14(16)5-7-18(17)19(20)10-12-21(20,23)4-2/h14-19,22-23H,3-13H2,1-2H3/t14-,15-,16+,17-,18-,19+,20+,21+/m1/s1
InChIKeyKQIPRUISTDIUTD-UJCQGIJZSA-N
MW320.52 g/mol
LogP4.53
Rot. Bonds2

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

(3R,5R,8R,9R,10S,13S,14S,17S)-13,17-diethyl-2,3,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol (PubChem CID 101431515) has the molecular formula C21H36O2 and a molecular weight of 320.52 g/mol. Its IUPAC name is (3R,5R,8R,9R,10S,13S,14S,17S)-13,17-diethyl-2,3,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol.

Molecular Properties

Compound Name(3R,5R,8R,9R,10S,13S,14S,17S)-13,17-diethyl-2,3,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
PubChem CID101431515
Molecular FormulaC21H36O2
Molecular Weight320.52 g/mol
Exact Mass320.27
IUPAC Name(3R,5R,8R,9R,10S,13S,14S,17S)-13,17-diethyl-2,3,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
SMILESCC[C@]1(O)CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@@H]4[C@H]3CC[C@@]21CC
InChIInChI=1S/C21H36O2/c1-3-20-11-9-17-16-8-6-15(22)13-14(16)5-7-18(17)19(20)10-12-21(20,23)4-2/h14-19,22-23H,3-13H2,1-2H3/t14-,15-,16+,17-,18-,19+,20+,21+/m1/s1
InChIKeyKQIPRUISTDIUTD-UJCQGIJZSA-N
XLogP4.53
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
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 (3R,5R,8R,9R,10S,13S,14S,17S)-13,17-diethyl-2,3,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol with MolForge

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Related Compounds

(3S,5S,8R,9R,10S,13S,14S,17R)-13-ethyl-17-ethynyl-2,3,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 11723319
1-[(1R,2S,6S,7S,10R,11S,14R,16S)-7-ethyl-14-hydroxy-6-pentacyclo[8.8.0.02,7.04,6.011,16]octadecanyl]ethanone
CID 70634957
(3R,5S,8R,9R,10S,13S,14S,17R)-13-ethyl-17-ethynyl-2,3,4,5,6,7,8,9,10,11,12,14-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 101115423
1-[(3S,5S,8R,9R,10S,13S,14S,17S)-13-ethyl-3-hydroxy-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 70633040
(3S,8R,9R,10S,13S,14S,17R)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 57147105
(5R,8R,9R,10S,13S,14S,17S)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 142913012
(3R,5S,13S,17R)-17-ethynyl-13-methyl-2,3,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 10425036
(3R,5R,8R,9S,10S,13S,14R,17R)-17-ethynyl-13-methyl-2,3,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 124935297
13,17-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-ol
CID 70987226
(3R,5R,8R,9R,10S,13S,14S,16R,17R)-17-amino-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene-3,16-diol
CID 68995953
(3S,5S,8R,9R,13S,14S,16S)-3,16-dihydroxy-13-methyl-2,3,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 11300826
3-hydroxy-13-methyl-2,3,4,5,6,7,8,9,10,11,12,14,15,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-one
CID 123980199

Frequently Asked Questions

What is the IUPAC name of (3R,5R,8R,9R,10S,13S,14S,17S)-13,17-diethyl-2,3,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol?
The IUPAC name of (3R,5R,8R,9R,10S,13S,14S,17S)-13,17-diethyl-2,3,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol (CID 101431515) is (3R,5R,8R,9R,10S,13S,14S,17S)-13,17-diethyl-2,3,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol.
What is the SMILES notation for (3R,5R,8R,9R,10S,13S,14S,17S)-13,17-diethyl-2,3,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol?
The canonical SMILES for (3R,5R,8R,9R,10S,13S,14S,17S)-13,17-diethyl-2,3,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol is CC[C@]1(O)CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@@H]4[C@H]3CC[C@@]21CC.
What is the InChIKey of (3R,5R,8R,9R,10S,13S,14S,17S)-13,17-diethyl-2,3,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol?
The InChIKey is KQIPRUISTDIUTD-UJCQGIJZSA-N. The full InChI is InChI=1S/C21H36O2/c1-3-20-11-9-17-16-8-6-15(22)13-14(16)5-7-18(17)19(20)10-12-21(20,23)4-2/h14-19,22-23H,3-13H2,1-2H3/t14-,15-,16+,17-,18-,19+,20+,21+/m1/s1.
What are the key properties of (3R,5R,8R,9R,10S,13S,14S,17S)-13,17-diethyl-2,3,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol?
(3R,5R,8R,9R,10S,13S,14S,17S)-13,17-diethyl-2,3,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol has a molecular weight of 320.52 g/mol, XLogP of 4.53, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R,8R,9R,10S,13S,14S,17S)-13,17-diethyl-2,3,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol is sourced from PubChem (CID 101431515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).