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

C27H34O7 — CID 91018724

IUPAC2-[(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
SMILESCC(=O)OC#CC1CC[C@@]2(C)C(=CC[C@@H]3[C@H]2CC[C@]2(CO)C(O)C(C#COC(C)=O)C[C@@H]32)C1O
InChIInChI=1S/C27H34O7/c1-16(29)33-12-8-18-6-10-26(3)21-7-11-27(15-28)23(20(21)4-5-22(26)24(18)31)14-19(25(27)32)9-13-34-17(2)30/h5,18-21,23-25,28,31-32H,4,6-7,10-11,14-15H2,1-3H3/t18?,19?,20-,21-,23+,24?,25?,26-,27-/m1/s1
InChIKeySHKPJMSOLZTCHP-TUFBNPRISA-N
MW470.56 g/mol
LogP2.14
Rot. Bonds1

About 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

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 (PubChem CID 91018724) has the molecular formula C27H34O7 and a molecular weight of 470.56 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID91018724
Molecular FormulaC27H34O7
Molecular Weight470.56 g/mol
Exact Mass470.23
IUPAC Name2-[(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
SMILESCC(=O)OC#CC1CC[C@@]2(C)C(=CC[C@@H]3[C@H]2CC[C@]2(CO)C(O)C(C#COC(C)=O)C[C@@H]32)C1O
InChIInChI=1S/C27H34O7/c1-16(29)33-12-8-18-6-10-26(3)21-7-11-27(15-28)23(20(21)4-5-22(26)24(18)31)14-19(25(27)32)9-13-34-17(2)30/h5,18-21,23-25,28,31-32H,4,6-7,10-11,14-15H2,1-3H3/t18?,19?,20-,21-,23+,24?,25?,26-,27-/m1/s1
InChIKeySHKPJMSOLZTCHP-TUFBNPRISA-N
XLogP2.14
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.56
LogP ≤ 52.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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)-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 with MolForge

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Related Compounds

[(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
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
[(3S,8R,9S,10R,13R,14S,17S)-17-[(1R)-1-acetyloxyethyl]-13-(hydroxymethyl)-10-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 11825914
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
[(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,4S,8S,9S,10R,13R,14S,17R)-3-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-4-yl] acetate
CID 71748929
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
[(3S,4R,8R,9S,10R,13S,14S)-17-acetyl-4-acetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 10525868
[(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
(8R,9S,10R,13S,14S,16R,17S)-16-fluoro-13-(hydroxymethyl)-10-methyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol
CID 67024797
[(3S,4R,8S,9S,10R,13R,14S,17R)-4-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] 4-methoxybenzoate
CID 101076414
[(3S,8R,9R,10S,13R,14R,16S)-16-bromo-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 11887736

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)OC#CC1CC[C@@]2(C)C(=CC[C@@H]3[C@H]2CC[C@]2(CO)C(O)C(C#COC(C)=O)C[C@@H]32)C1O.
What is the InChIKey of 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?
The InChIKey is SHKPJMSOLZTCHP-TUFBNPRISA-N. The full InChI is InChI=1S/C27H34O7/c1-16(29)33-12-8-18-6-10-26(3)21-7-11-27(15-28)23(20(21)4-5-22(26)24(18)31)14-19(25(27)32)9-13-34-17(2)30/h5,18-21,23-25,28,31-32H,4,6-7,10-11,14-15H2,1-3H3/t18?,19?,20-,21-,23+,24?,25?,26-,27-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 470.56 g/mol, XLogP of 2.14, 1 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 91018724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).