[(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

C23H32O5 — CID 87752307

IUPAC[(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
SMILESC#C[C@]1(O)[C@H](OC(C)=O)C[C@H]2[C@@H]3CC=C4[C@@H](O)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C
InChIInChI=1S/C23H32O5/c1-5-23(27)19(28-13(2)24)12-17-14-6-7-16-20(26)18(25)9-10-21(16,3)15(14)8-11-22(17,23)4/h1,7,14-15,17-20,25-27H,6,8-12H2,2-4H3/t14-,15+,17+,18+,19-,20-,21-,22+,23+/m1/s1
InChIKeyMFRZIHBVUPPGDF-ZXCGUWNXSA-N
MW388.50 g/mol
LogP2.19
Rot. Bonds1

About [(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

[(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 (PubChem CID 87752307) has the molecular formula C23H32O5 and a molecular weight of 388.50 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID87752307
Molecular FormulaC23H32O5
Molecular Weight388.50 g/mol
Exact Mass388.22
IUPAC Name[(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
SMILESC#C[C@]1(O)[C@H](OC(C)=O)C[C@H]2[C@@H]3CC=C4[C@@H](O)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C
InChIInChI=1S/C23H32O5/c1-5-23(27)19(28-13(2)24)12-17-14-6-7-16-20(26)18(25)9-10-21(16,3)15(14)8-11-22(17,23)4/h1,7,14-15,17-20,25-27H,6,8-12H2,2-4H3/t14-,15+,17+,18+,19-,20-,21-,22+,23+/m1/s1
InChIKeyMFRZIHBVUPPGDF-ZXCGUWNXSA-N
XLogP2.19
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.50
LogP ≤ 52.19
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 [(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 with MolForge

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Related Compounds

[(3S,8R,9S,10R,13S,14S,16R,17R)-17-ethynyl-3,17-dihydroxy-10,13-dimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl] acetate
CID 87751489
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
[(8R,9R,10R,13S,14S)-17-acetyloxy-17-ethynyl-2,16-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 87752398
[(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
[(3R,8R,9S,10R,13S,14S,17R)-17-ethynyl-17-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 99565800
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
[3,17-dihydroxy-17-(3-methoxypropanoyl)-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl] acetate
CID 23264008
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
(3S,4S,8R,9S,10R,13S,14S,16R,17S)-17-(2-chloroethynyl)-4-fluoro-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,16,17-triol
CID 69250370
(8R,9S,10R,13S,14S,16S,17R)-17-ethynyl-3-methoxy-10,13,16-trimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-ol
CID 18604953
[(8S,9R,10R,13S,14S)-17-ethynyl-2-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 91418979
[(8R,9S,10R,13S,14S)-10,13-dimethyl-4-nitroso-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 123786273

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C#C[C@]1(O)[C@H](OC(C)=O)C[C@H]2[C@@H]3CC=C4[C@@H](O)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C.
What is the InChIKey of [(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?
The InChIKey is MFRZIHBVUPPGDF-ZXCGUWNXSA-N. The full InChI is InChI=1S/C23H32O5/c1-5-23(27)19(28-13(2)24)12-17-14-6-7-16-20(26)18(25)9-10-21(16,3)15(14)8-11-22(17,23)4/h1,7,14-15,17-20,25-27H,6,8-12H2,2-4H3/t14-,15+,17+,18+,19-,20-,21-,22+,23+/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 388.50 g/mol, XLogP of 2.19, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 87752307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).