2-[(8R,9R,10R,13S,14S)-2,7,17-trihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]ethynyl acetate

C23H32O5 — CID 91206850

IUPAC2-[(8R,9R,10R,13S,14S)-2,7,17-trihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]ethynyl acetate
SMILESCC(=O)OC#CC1CC2=CC(O)[C@@H]3[C@@H](CC[C@]4(C)C(O)CC[C@@H]34)[C@@]2(C)CC1O
InChIInChI=1S/C23H32O5/c1-13(24)28-9-7-14-10-15-11-18(25)21-16-4-5-20(27)22(16,2)8-6-17(21)23(15,3)12-19(14)26/h11,14,16-21,25-27H,4-6,8,10,12H2,1-3H3/t14?,16-,17+,18?,19?,20?,21-,22-,23-/m0/s1
InChIKeyCVUXKYSNJRZOOV-VBCHQQCJSA-N
MW388.50 g/mol
LogP2.39
Rot. Bonds

About 2-[(8R,9R,10R,13S,14S)-2,7,17-trihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]ethynyl acetate

2-[(8R,9R,10R,13S,14S)-2,7,17-trihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]ethynyl acetate (PubChem CID 91206850) has the molecular formula C23H32O5 and a molecular weight of 388.50 g/mol. Its IUPAC name is 2-[(8R,9R,10R,13S,14S)-2,7,17-trihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]ethynyl acetate.

Molecular Properties

Compound Name2-[(8R,9R,10R,13S,14S)-2,7,17-trihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]ethynyl acetate
PubChem CID91206850
Molecular FormulaC23H32O5
Molecular Weight388.50 g/mol
Exact Mass388.22
IUPAC Name2-[(8R,9R,10R,13S,14S)-2,7,17-trihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]ethynyl acetate
SMILESCC(=O)OC#CC1CC2=CC(O)[C@@H]3[C@@H](CC[C@]4(C)C(O)CC[C@@H]34)[C@@]2(C)CC1O
InChIInChI=1S/C23H32O5/c1-13(24)28-9-7-14-10-15-11-18(25)21-16-4-5-20(27)22(16,2)8-6-17(21)23(15,3)12-19(14)26/h11,14,16-21,25-27H,4-6,8,10,12H2,1-3H3/t14?,16-,17+,18?,19?,20?,21-,22-,23-/m0/s1
InChIKeyCVUXKYSNJRZOOV-VBCHQQCJSA-N
XLogP2.39
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.50
LogP ≤ 52.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[(8R,9R,10R,13S,14S)-2,7,17-trihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]ethynyl acetate with MolForge

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Related Compounds

2-[(8R,9R,10R,13S,14S)-2,7,16,17-tetrahydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]ethynyl acetate
CID 91485067
(2S,3S,7R,8R,9S,10R,13S,14S,17S)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-2,3,7,17-tetrol
CID 69250218
(2R,3R,7R,8R,9S,10R,13S,14S,17S)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-2,3,7,17-tetrol
CID 69250055
(3S,7S,8R,9S,10R,13S,14S,17S)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7,17-triol
CID 25108320
(3S,7R,8R,9S,10R,13S,14S,17S)-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,7,17-triol
CID 15231378
[(3S,7S,8R,9R,10R,13R,14R,17S)-7-hydroxy-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 125031709
[(3R,8S,9S,10R,13R,14S,17R)-7-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 11236143
[(10R,13R,17R)-7-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 54243603
2-[(8R,9R,10R,13S,14S)-3,4,16,17-tetrahydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-7-yl]ethynyl acetate
CID 90722070
[(2S,3R,7R,8R,9S,10R,13S,14S,17R)-17-acetyloxy-17-ethynyl-2,7-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 87752409
[(8R,9R,10R,13S,14S)-7-hydroxy-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 57162212
(2R,7R,8R,9S,10R,13S,14S,17S)-17-hydroxy-2,7,10,13-tetramethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 54380979

Frequently Asked Questions

What is the IUPAC name of 2-[(8R,9R,10R,13S,14S)-2,7,17-trihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]ethynyl acetate?
The IUPAC name of 2-[(8R,9R,10R,13S,14S)-2,7,17-trihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]ethynyl acetate (CID 91206850) is 2-[(8R,9R,10R,13S,14S)-2,7,17-trihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]ethynyl acetate.
What is the SMILES notation for 2-[(8R,9R,10R,13S,14S)-2,7,17-trihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]ethynyl acetate?
The canonical SMILES for 2-[(8R,9R,10R,13S,14S)-2,7,17-trihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]ethynyl acetate is CC(=O)OC#CC1CC2=CC(O)[C@@H]3[C@@H](CC[C@]4(C)C(O)CC[C@@H]34)[C@@]2(C)CC1O.
What is the InChIKey of 2-[(8R,9R,10R,13S,14S)-2,7,17-trihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]ethynyl acetate?
The InChIKey is CVUXKYSNJRZOOV-VBCHQQCJSA-N. The full InChI is InChI=1S/C23H32O5/c1-13(24)28-9-7-14-10-15-11-18(25)21-16-4-5-20(27)22(16,2)8-6-17(21)23(15,3)12-19(14)26/h11,14,16-21,25-27H,4-6,8,10,12H2,1-3H3/t14?,16-,17+,18?,19?,20?,21-,22-,23-/m0/s1.
What are the key properties of 2-[(8R,9R,10R,13S,14S)-2,7,17-trihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]ethynyl acetate?
2-[(8R,9R,10R,13S,14S)-2,7,17-trihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]ethynyl acetate has a molecular weight of 388.50 g/mol, XLogP of 2.39, 0 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(8R,9R,10R,13S,14S)-2,7,17-trihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]ethynyl acetate is sourced from PubChem (CID 91206850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).