[(3S,5R,8R,9R,10S,13S,14S)-17-ethynyl-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate

C22H30O2 — CID 22800013

IUPAC[(3S,5R,8R,9R,10S,13S,14S)-17-ethynyl-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
SMILESC#CC1=CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](OC(C)=O)CC[C@@H]4[C@H]3CC[C@]12C
InChIInChI=1S/C22H30O2/c1-4-16-6-10-21-20-8-5-15-13-17(24-14(2)23)7-9-18(15)19(20)11-12-22(16,21)3/h1,6,15,17-21H,5,7-13H2,2-3H3/t15-,17+,18+,19-,20-,21+,22-/m1/s1
InChIKeyWXIPMTXZYZRISB-NMLDVCBUSA-N
MW326.48 g/mol
LogP4.74
Rot. Bonds1

About [(3S,5R,8R,9R,10S,13S,14S)-17-ethynyl-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate

[(3S,5R,8R,9R,10S,13S,14S)-17-ethynyl-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate (PubChem CID 22800013) has the molecular formula C22H30O2 and a molecular weight of 326.48 g/mol. Its IUPAC name is [(3S,5R,8R,9R,10S,13S,14S)-17-ethynyl-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate.

Molecular Properties

Compound Name[(3S,5R,8R,9R,10S,13S,14S)-17-ethynyl-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
PubChem CID22800013
Molecular FormulaC22H30O2
Molecular Weight326.48 g/mol
Exact Mass326.22
IUPAC Name[(3S,5R,8R,9R,10S,13S,14S)-17-ethynyl-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
SMILESC#CC1=CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](OC(C)=O)CC[C@@H]4[C@H]3CC[C@]12C
InChIInChI=1S/C22H30O2/c1-4-16-6-10-21-20-8-5-15-13-17(24-14(2)23)7-9-18(15)19(20)11-12-22(16,21)3/h1,6,15,17-21H,5,7-13H2,2-3H3/t15-,17+,18+,19-,20-,21+,22-/m1/s1
InChIKeyWXIPMTXZYZRISB-NMLDVCBUSA-N
XLogP4.74
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.48
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [(3S,5R,8R,9R,10S,13S,14S)-17-ethynyl-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate with MolForge

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Related Compounds

[(5S,10S,13S)-13-methyl-17-phenylsulfanylcarbonyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 135050585
[(3S,5R,8S,9S,10R,13R,14R,16E,17R)-17-acetyloxy-16-benzylidene-13-methyl-2,3,4,5,6,7,8,9,10,11,12,14,15,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 90350258
ethyl 2-[(3S,5S,8R,9R,10S,13S,14S,17R)-3-acetyloxy-17-hydroxy-13-methyl-2,3,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]acetate
CID 15542312
trimethyl-[[(3R,5R,13S)-13-methyl-3-trimethylsilyloxy-1,2,3,4,5,6,7,8,9,10,11,12,14,15-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]silane
CID 91748445
3,3a,4,5,5a,5b,6,7,7a,8,9,10,11,11a,11b,12,13,13a-octadecahydro-2H-cyclopenta[a]chrysen-9-yl acetate
CID 154464470
[(3S,5R,8R,9S,10S,13R,14R)-17-acetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 11868208
[(3S,5S,8S,9S,10S,13S,14R)-17-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 11911340
[(3S,5S,8S,9R,10S,13R,14R)-17-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 124907359
[(3R,8R,9S,10R,13S,14S)-17-cyano-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 11875258
(4a,6a,8-trimethyl-7-oxo-2,3,4,4b,5,6,10,10a,10b,11,12,12a-dodecahydro-1H-chrysen-2-yl) acetate
CID 557725
[(3S,5S,8R,9R,10S,13R,14R,17S)-13-methyl-17-[(Z,2S)-6-methylhept-3-en-2-yl]-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 163057479
methyl (4R)-4-[(3S,5S,10S,13R,17R)-3-acetyloxy-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 89434080

Frequently Asked Questions

What is the IUPAC name of [(3S,5R,8R,9R,10S,13S,14S)-17-ethynyl-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate?
The IUPAC name of [(3S,5R,8R,9R,10S,13S,14S)-17-ethynyl-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate (CID 22800013) is [(3S,5R,8R,9R,10S,13S,14S)-17-ethynyl-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate.
What is the SMILES notation for [(3S,5R,8R,9R,10S,13S,14S)-17-ethynyl-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate?
The canonical SMILES for [(3S,5R,8R,9R,10S,13S,14S)-17-ethynyl-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate is C#CC1=CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](OC(C)=O)CC[C@@H]4[C@H]3CC[C@]12C.
What is the InChIKey of [(3S,5R,8R,9R,10S,13S,14S)-17-ethynyl-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate?
The InChIKey is WXIPMTXZYZRISB-NMLDVCBUSA-N. The full InChI is InChI=1S/C22H30O2/c1-4-16-6-10-21-20-8-5-15-13-17(24-14(2)23)7-9-18(15)19(20)11-12-22(16,21)3/h1,6,15,17-21H,5,7-13H2,2-3H3/t15-,17+,18+,19-,20-,21+,22-/m1/s1.
What are the key properties of [(3S,5R,8R,9R,10S,13S,14S)-17-ethynyl-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate?
[(3S,5R,8R,9R,10S,13S,14S)-17-ethynyl-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate has a molecular weight of 326.48 g/mol, XLogP of 4.74, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5R,8R,9R,10S,13S,14S)-17-ethynyl-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate is sourced from PubChem (CID 22800013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).