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

C23H32O6 — CID 90722070

IUPAC2-[(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
SMILESCC(=O)OC#CC1C=C2C(O)C(O)CC[C@]2(C)[C@@H]2CC[C@]3(C)C(O)C(O)C[C@H]3[C@H]12
InChIInChI=1S/C23H32O6/c1-12(24)29-9-6-13-10-16-20(27)17(25)5-8-22(16,2)14-4-7-23(3)15(19(13)14)11-18(26)21(23)28/h10,13-15,17-21,25-28H,4-5,7-8,11H2,1-3H3/t13?,14-,15+,17?,18?,19-,20?,21?,22-,23+/m1/s1
InChIKeyRDXDZTATKWRQAK-AEMAXOINSA-N
MW404.50 g/mol
LogP1.36
Rot. Bonds

About 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

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 (PubChem CID 90722070) has the molecular formula C23H32O6 and a molecular weight of 404.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID90722070
Molecular FormulaC23H32O6
Molecular Weight404.50 g/mol
Exact Mass404.22
IUPAC Name2-[(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
SMILESCC(=O)OC#CC1C=C2C(O)C(O)CC[C@]2(C)[C@@H]2CC[C@]3(C)C(O)C(O)C[C@H]3[C@H]12
InChIInChI=1S/C23H32O6/c1-12(24)29-9-6-13-10-16-20(27)17(25)5-8-22(16,2)14-4-7-23(3)15(19(13)14)11-18(26)21(23)28/h10,13-15,17-21,25-28H,4-5,7-8,11H2,1-3H3/t13?,14-,15+,17?,18?,19-,20?,21?,22-,23+/m1/s1
InChIKeyRDXDZTATKWRQAK-AEMAXOINSA-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)-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 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
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)-16-(2-acetyloxyethynyl)-4,17-dihydroxy-13-(hydroxymethyl)-10-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]ethynyl acetate
CID 91018724
[(8R,9R,10R,13S,14S)-7,17-diacetyloxy-4-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 69250817
[(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
[(3S,4R,8R,9S,10R,13S,14S,16R,17R)-17-ethynyl-3,4,17-trihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl] acetate
CID 87752307
10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,4,17-triol
CID 621802
[(4S,8R,9S,10R,13S,14S,17S)-3,17-dihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-4-yl] acetate
CID 68781188
[(3S,8S,9S,10R,13S,14R,16S,17R)-17-acetyl-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 11877480
(3,6,7-trihydroxy-10,13,16-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-4-yl) acetate
CID 20634660
[(3S,8R,9S,10R,13S,14S,16R,17R)-16,17-dihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate
CID 127260565
3,4-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 18978539

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)OC#CC1C=C2C(O)C(O)CC[C@]2(C)[C@@H]2CC[C@]3(C)C(O)C(O)C[C@H]3[C@H]12.
What is the InChIKey of 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?
The InChIKey is RDXDZTATKWRQAK-AEMAXOINSA-N. The full InChI is InChI=1S/C23H32O6/c1-12(24)29-9-6-13-10-16-20(27)17(25)5-8-22(16,2)14-4-7-23(3)15(19(13)14)11-18(26)21(23)28/h10,13-15,17-21,25-28H,4-5,7-8,11H2,1-3H3/t13?,14-,15+,17?,18?,19-,20?,21?,22-,23+/m1/s1.
What are the key properties of 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?
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 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)-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 is sourced from PubChem (CID 90722070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).