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

C22H38O2 — CID 68519842

IUPAC(3S,5S,8S,9S,10S,13R,14S,17S)-17-ethyl-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-2,3-diol
SMILESCC[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@](C)(O)C(O)C[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C22H38O2/c1-5-14-7-9-17-16-8-6-15-12-22(4,24)19(23)13-21(15,3)18(16)10-11-20(14,17)2/h14-19,23-24H,5-13H2,1-4H3/t14-,15-,16-,17-,18-,19?,20+,21-,22-/m0/s1
InChIKeyMHZFRRGJHQAFRJ-PPAYDNLLSA-N
MW334.54 g/mol
LogP4.78
Rot. Bonds1

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

(3S,5S,8S,9S,10S,13R,14S,17S)-17-ethyl-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-2,3-diol (PubChem CID 68519842) has the molecular formula C22H38O2 and a molecular weight of 334.54 g/mol. Its IUPAC name is (3S,5S,8S,9S,10S,13R,14S,17S)-17-ethyl-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-2,3-diol.

Molecular Properties

Compound Name(3S,5S,8S,9S,10S,13R,14S,17S)-17-ethyl-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-2,3-diol
PubChem CID68519842
Molecular FormulaC22H38O2
Molecular Weight334.54 g/mol
Exact Mass334.29
IUPAC Name(3S,5S,8S,9S,10S,13R,14S,17S)-17-ethyl-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-2,3-diol
SMILESCC[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@](C)(O)C(O)C[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C22H38O2/c1-5-14-7-9-17-16-8-6-15-12-22(4,24)19(23)13-21(15,3)18(16)10-11-20(14,17)2/h14-19,23-24H,5-13H2,1-4H3/t14-,15-,16-,17-,18-,19?,20+,21-,22-/m0/s1
InChIKeyMHZFRRGJHQAFRJ-PPAYDNLLSA-N
XLogP4.78
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.54
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

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Related Compounds

(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-2-ol
CID 57274576
(8S,9S,10S,13R,14S,17S)-17-ethyl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,3-diamine
CID 91395456
(3S,10S,13R,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-3-ol
CID 11630869
(3R,5S,8S,9R,10S,13R,14R,17R)-17-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 125027754
(8S,9S,10S,13R,14S,17S)-2-(dimethylamino)-17-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 22296426
(3R,5R,8S,9S,10S,13R,14S,17S)-17-ethyl-3-(3-hydroxyprop-1-ynyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 18391397
(8S,9R,10S,13R,14S,17S)-17-ethyl-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 173313669
(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]phenanthrene;hydrate
CID 174872593
(13R)-17-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene;methanamine
CID 143162291
(8S,9S,10R,13R,14S,17S)-17-ethyl-1,2,10,13-tetramethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 173273453
(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]phenanthrene;sulfuric acid
CID 158607456
1-[(2R,5S,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-2-yl]piperazine
CID 67423307

Frequently Asked Questions

What is the IUPAC name of (3S,5S,8S,9S,10S,13R,14S,17S)-17-ethyl-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-2,3-diol?
The IUPAC name of (3S,5S,8S,9S,10S,13R,14S,17S)-17-ethyl-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-2,3-diol (CID 68519842) is (3S,5S,8S,9S,10S,13R,14S,17S)-17-ethyl-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-2,3-diol.
What is the SMILES notation for (3S,5S,8S,9S,10S,13R,14S,17S)-17-ethyl-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-2,3-diol?
The canonical SMILES for (3S,5S,8S,9S,10S,13R,14S,17S)-17-ethyl-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-2,3-diol is CC[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@](C)(O)C(O)C[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of (3S,5S,8S,9S,10S,13R,14S,17S)-17-ethyl-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-2,3-diol?
The InChIKey is MHZFRRGJHQAFRJ-PPAYDNLLSA-N. The full InChI is InChI=1S/C22H38O2/c1-5-14-7-9-17-16-8-6-15-12-22(4,24)19(23)13-21(15,3)18(16)10-11-20(14,17)2/h14-19,23-24H,5-13H2,1-4H3/t14-,15-,16-,17-,18-,19?,20+,21-,22-/m0/s1.
What are the key properties of (3S,5S,8S,9S,10S,13R,14S,17S)-17-ethyl-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-2,3-diol?
(3S,5S,8S,9S,10S,13R,14S,17S)-17-ethyl-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-2,3-diol has a molecular weight of 334.54 g/mol, XLogP of 4.78, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S,8S,9S,10S,13R,14S,17S)-17-ethyl-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-2,3-diol is sourced from PubChem (CID 68519842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).