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

C23H32O6 — CID 91485067

IUPAC2-[(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
SMILESCC(=O)OC#CC1CC2=CC(O)[C@@H]3[C@@H](CC[C@]4(C)C(O)C(O)C[C@@H]34)[C@@]2(C)CC1O
InChIInChI=1S/C23H32O6/c1-12(24)29-7-5-13-8-14-9-17(25)20-15(23(14,3)11-19(13)27)4-6-22(2)16(20)10-18(26)21(22)28/h9,13,15-21,25-28H,4,6,8,10-11H2,1-3H3/t13?,15-,16+,17?,18?,19?,20-,21?,22+,23+/m1/s1
InChIKeyDQPUUZKERGSYBA-DFNCAVMISA-N
MW404.50 g/mol
LogP1.36
Rot. Bonds

About 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

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 (PubChem CID 91485067) has the molecular formula C23H32O6 and a molecular weight of 404.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID91485067
Molecular FormulaC23H32O6
Molecular Weight404.50 g/mol
Exact Mass404.22
IUPAC Name2-[(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
SMILESCC(=O)OC#CC1CC2=CC(O)[C@@H]3[C@@H](CC[C@]4(C)C(O)C(O)C[C@@H]34)[C@@]2(C)CC1O
InChIInChI=1S/C23H32O6/c1-12(24)29-7-5-13-8-14-9-17(25)20-15(23(14,3)11-19(13)27)4-6-22(2)16(20)10-18(26)21(22)28/h9,13,15-21,25-28H,4,6,8,10-11H2,1-3H3/t13?,15-,16+,17?,18?,19?,20-,21?,22+,23+/m1/s1
InChIKeyDQPUUZKERGSYBA-DFNCAVMISA-N
XLogP1.36
TPSA107.22 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.50
LogP ≤ 51.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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)-2,7,16,17-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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
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,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
(3R,7R,8R,9S,10R,13S,14S,16S,17S)-17-amino-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7,16-triol
CID 68996033
[(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
[(3S,7S,8R,9S,10R,13S,14S,16R)-16-acetyloxy-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 45092585
[(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
[(8R,9S,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 170987990
[(8R,9R,10R,13S,14S)-7,17-diacetyloxy-16-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 69043656
[(1R,4S,7S,9aR,11aR)-4,7-dihydroxy-9a,11a-dimethyl-1,2,3a,3b,4,6,7,8,9,9b,10,11-dodecahydrophenanthro[1,2-b]thiophen-1-yl] acetate
CID 58422901
[(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)OC#CC1CC2=CC(O)[C@@H]3[C@@H](CC[C@]4(C)C(O)C(O)C[C@@H]34)[C@@]2(C)CC1O.
What is the InChIKey of 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?
The InChIKey is DQPUUZKERGSYBA-DFNCAVMISA-N. The full InChI is InChI=1S/C23H32O6/c1-12(24)29-7-5-13-8-14-9-17(25)20-15(23(14,3)11-19(13)27)4-6-22(2)16(20)10-18(26)21(22)28/h9,13,15-21,25-28H,4,6,8,10-11H2,1-3H3/t13?,15-,16+,17?,18?,19?,20-,21?,22+,23+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 404.50 g/mol, XLogP of 1.36, 0 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 91485067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).