2-[(8S,9R,10R,13S,14S)-3-(2-hydroxyethynyl)-10,13-dimethyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-17-yl]ethynol

C23H26O2 — CID 69398808

IUPAC2-[(8S,9R,10R,13S,14S)-3-(2-hydroxyethynyl)-10,13-dimethyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-17-yl]ethynol
SMILESC[C@]12C=CC(C#CO)=CC1=CC[C@@H]1[C@H]2CC[C@]2(C)C(C#CO)CC[C@@H]12
InChIInChI=1S/C23H26O2/c1-22-12-8-21-19(20(22)6-4-17(22)10-14-25)5-3-18-15-16(9-13-24)7-11-23(18,21)2/h3,7,11,15,17,19-21,24-25H,4-6,8,12H2,1-2H3/t17?,19-,20-,21+,22+,23-/m0/s1
InChIKeyLWYTWIPRSMTNQU-CZJRHBCOSA-N
MW334.46 g/mol
LogP4.54
Rot. Bonds

About 2-[(8S,9R,10R,13S,14S)-3-(2-hydroxyethynyl)-10,13-dimethyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-17-yl]ethynol

2-[(8S,9R,10R,13S,14S)-3-(2-hydroxyethynyl)-10,13-dimethyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-17-yl]ethynol (PubChem CID 69398808) has the molecular formula C23H26O2 and a molecular weight of 334.46 g/mol. Its IUPAC name is 2-[(8S,9R,10R,13S,14S)-3-(2-hydroxyethynyl)-10,13-dimethyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-17-yl]ethynol.

Molecular Properties

Compound Name2-[(8S,9R,10R,13S,14S)-3-(2-hydroxyethynyl)-10,13-dimethyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-17-yl]ethynol
PubChem CID69398808
Molecular FormulaC23H26O2
Molecular Weight334.46 g/mol
Exact Mass334.19
IUPAC Name2-[(8S,9R,10R,13S,14S)-3-(2-hydroxyethynyl)-10,13-dimethyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-17-yl]ethynol
SMILESC[C@]12C=CC(C#CO)=CC1=CC[C@@H]1[C@H]2CC[C@]2(C)C(C#CO)CC[C@@H]12
InChIInChI=1S/C23H26O2/c1-22-12-8-21-19(20(22)6-4-17(22)10-14-25)5-3-18-15-16(9-13-24)7-11-23(18,21)2/h3,7,11,15,17,19-21,24-25H,4-6,8,12H2,1-2H3/t17?,19-,20-,21+,22+,23-/m0/s1
InChIKeyLWYTWIPRSMTNQU-CZJRHBCOSA-N
XLogP4.54
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[(8S,9R,10R,13S,14S)-3-(2-hydroxyethynyl)-10,13-dimethyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-17-yl]ethynol with MolForge

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Related Compounds

(10,13-dimethyl-3-trimethylsilyloxy-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-17-yl)oxy-trimethylsilane
CID 14299593
(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-pentyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthrene-3-carboxylic acid
CID 67856638
(8S,9S,10R,13S,14S)-10,13-dimethyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthrene-3-carboxylic acid
CID 22842444
(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 154094344
(3aS,3bS,9aR,9bR,11aS)-9a,11a-dimethyl-1,2,3,3a,3b,4,7,9b,10,11-decahydroindeno[5,4-f]chromene-1,7-diol
CID 66708260
1-(10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone
CID 541030
(10R,13S,17R)-17-ethynyl-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 54519865
(8R,9R,10R,13S,14S)-17-hydroxy-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carboxylic acid
CID 67926883
(3aS,3bS,9aR,9bR,11aS)-9a,11a-dimethyl-1,2,3,3a,3b,4,7,9b,10,11-decahydroindeno[5,4-f]thiochromene-1,7-diol
CID 66708097
[(8S,9S,10R,13R,14S,17S)-17-acetyl-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 90472907
(8R,9S,10S,13S,14S,16R,17R)-17-amino-16-fluoro-10,13-dimethyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthrene-2,3-diol
CID 69400589
methyl (8S,9S,10R,13S,14S,17S)-17-(tert-butylcarbamoyl)-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carboxylate
CID 10938569

Frequently Asked Questions

What is the IUPAC name of 2-[(8S,9R,10R,13S,14S)-3-(2-hydroxyethynyl)-10,13-dimethyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-17-yl]ethynol?
The IUPAC name of 2-[(8S,9R,10R,13S,14S)-3-(2-hydroxyethynyl)-10,13-dimethyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-17-yl]ethynol (CID 69398808) is 2-[(8S,9R,10R,13S,14S)-3-(2-hydroxyethynyl)-10,13-dimethyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-17-yl]ethynol.
What is the SMILES notation for 2-[(8S,9R,10R,13S,14S)-3-(2-hydroxyethynyl)-10,13-dimethyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-17-yl]ethynol?
The canonical SMILES for 2-[(8S,9R,10R,13S,14S)-3-(2-hydroxyethynyl)-10,13-dimethyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-17-yl]ethynol is C[C@]12C=CC(C#CO)=CC1=CC[C@@H]1[C@H]2CC[C@]2(C)C(C#CO)CC[C@@H]12.
What is the InChIKey of 2-[(8S,9R,10R,13S,14S)-3-(2-hydroxyethynyl)-10,13-dimethyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-17-yl]ethynol?
The InChIKey is LWYTWIPRSMTNQU-CZJRHBCOSA-N. The full InChI is InChI=1S/C23H26O2/c1-22-12-8-21-19(20(22)6-4-17(22)10-14-25)5-3-18-15-16(9-13-24)7-11-23(18,21)2/h3,7,11,15,17,19-21,24-25H,4-6,8,12H2,1-2H3/t17?,19-,20-,21+,22+,23-/m0/s1.
What are the key properties of 2-[(8S,9R,10R,13S,14S)-3-(2-hydroxyethynyl)-10,13-dimethyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-17-yl]ethynol?
2-[(8S,9R,10R,13S,14S)-3-(2-hydroxyethynyl)-10,13-dimethyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-17-yl]ethynol has a molecular weight of 334.46 g/mol, XLogP of 4.54, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(8S,9R,10R,13S,14S)-3-(2-hydroxyethynyl)-10,13-dimethyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-17-yl]ethynol is sourced from PubChem (CID 69398808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).