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

C24H38O5 — CID 15542312

IUPACethyl 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
SMILESCCOC(=O)C[C@]1(O)CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](OC(C)=O)CC[C@@H]4[C@H]3CC[C@@]21C
InChIInChI=1S/C24H38O5/c1-4-28-22(26)14-24(27)12-10-21-20-7-5-16-13-17(29-15(2)25)6-8-18(16)19(20)9-11-23(21,24)3/h16-21,27H,4-14H2,1-3H3/t16-,17-,18-,19+,20+,21-,23-,24+/m0/s1
InChIKeyINZTUSNGLMZASD-XBRYSSHXSA-N
MW406.56 g/mol
LogP4.26
Rot. Bonds4

About 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

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 (PubChem CID 15542312) has the molecular formula C24H38O5 and a molecular weight of 406.56 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl 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
PubChem CID15542312
Molecular FormulaC24H38O5
Molecular Weight406.56 g/mol
Exact Mass406.27
IUPAC Nameethyl 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
SMILESCCOC(=O)C[C@]1(O)CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](OC(C)=O)CC[C@@H]4[C@H]3CC[C@@]21C
InChIInChI=1S/C24H38O5/c1-4-28-22(26)14-24(27)12-10-21-20-7-5-16-13-17(29-15(2)25)6-8-18(16)19(20)9-11-23(21,24)3/h16-21,27H,4-14H2,1-3H3/t16-,17-,18-,19+,20+,21-,23-,24+/m0/s1
InChIKeyINZTUSNGLMZASD-XBRYSSHXSA-N
XLogP4.26
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.56
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

[(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
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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
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[(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
[(3R,5S,8R,9R,10S,13S,14S,17R)-17-ethynyl-17-hydroxy-13-methyl-2,3,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate
CID 122196597
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[(3R,5S,8S,9R,10S,13S,14R,17R)-17-ethynyl-17-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
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[(3S,5R,13S,17S)-17-ethyl-13-methyl-3-trimethylsilyloxy-2,3,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy-trimethylsilane
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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)C[C@]1(O)CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](OC(C)=O)CC[C@@H]4[C@H]3CC[C@@]21C.
What is the InChIKey of 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?
The InChIKey is INZTUSNGLMZASD-XBRYSSHXSA-N. The full InChI is InChI=1S/C24H38O5/c1-4-28-22(26)14-24(27)12-10-21-20-7-5-16-13-17(29-15(2)25)6-8-18(16)19(20)9-11-23(21,24)3/h16-21,27H,4-14H2,1-3H3/t16-,17-,18-,19+,20+,21-,23-,24+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 406.56 g/mol, XLogP of 4.26, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 15542312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).