[(2S,3S)-3-[(3R,5R,8R,9R,10S,13S,14S,17R)-3-acetyloxy-13-methyl-3-(trifluoromethyl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-methoxybutan-2-yl] acetate

C28H43F3O5 — CID 178033588

IUPAC[(2S,3S)-3-[(3R,5R,8R,9R,10S,13S,14S,17R)-3-acetyloxy-13-methyl-3-(trifluoromethyl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-methoxybutan-2-yl] acetate
SMILESCOC[C@@H](OC(C)=O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@](OC(C)=O)(C(F)(F)F)CC[C@@H]4[C@H]3CC[C@]12C
InChIInChI=1S/C28H43F3O5/c1-16(25(15-34-5)35-17(2)32)23-8-9-24-22-7-6-19-14-27(28(29,30)31,36-18(3)33)13-11-20(19)21(22)10-12-26(23,24)4/h16,19-25H,6-15H2,1-5H3/t16-,19+,20-,21+,22+,23+,24-,25+,26+,27+/m0/s1
InChIKeyJQKSCTWJLSIWQP-KFCUWSGBSA-N
MW516.64 g/mol
LogP6.33
Rot. Bonds6

About [(2S,3S)-3-[(3R,5R,8R,9R,10S,13S,14S,17R)-3-acetyloxy-13-methyl-3-(trifluoromethyl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-methoxybutan-2-yl] acetate

[(2S,3S)-3-[(3R,5R,8R,9R,10S,13S,14S,17R)-3-acetyloxy-13-methyl-3-(trifluoromethyl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-methoxybutan-2-yl] acetate (PubChem CID 178033588) has the molecular formula C28H43F3O5 and a molecular weight of 516.64 g/mol. Its IUPAC name is [(2S,3S)-3-[(3R,5R,8R,9R,10S,13S,14S,17R)-3-acetyloxy-13-methyl-3-(trifluoromethyl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-methoxybutan-2-yl] acetate.

Molecular Properties

Compound Name[(2S,3S)-3-[(3R,5R,8R,9R,10S,13S,14S,17R)-3-acetyloxy-13-methyl-3-(trifluoromethyl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-methoxybutan-2-yl] acetate
PubChem CID178033588
Molecular FormulaC28H43F3O5
Molecular Weight516.64 g/mol
Exact Mass516.31
IUPAC Name[(2S,3S)-3-[(3R,5R,8R,9R,10S,13S,14S,17R)-3-acetyloxy-13-methyl-3-(trifluoromethyl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-methoxybutan-2-yl] acetate
SMILESCOC[C@@H](OC(C)=O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@](OC(C)=O)(C(F)(F)F)CC[C@@H]4[C@H]3CC[C@]12C
InChIInChI=1S/C28H43F3O5/c1-16(25(15-34-5)35-17(2)32)23-8-9-24-22-7-6-19-14-27(28(29,30)31,36-18(3)33)13-11-20(19)21(22)10-12-26(23,24)4/h16,19-25H,6-15H2,1-5H3/t16-,19+,20-,21+,22+,23+,24-,25+,26+,27+/m0/s1
InChIKeyJQKSCTWJLSIWQP-KFCUWSGBSA-N
XLogP6.33
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.64
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(2S,3S)-3-[(3R,5R,8R,9R,10S,13S,14S,17R)-3-acetyloxy-13-methyl-3-(trifluoromethyl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-methoxybutan-2-yl] acetate with MolForge

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Related Compounds

4-[(2S,3S)-3-[(3R,5R,8R,9R,10S,13S,14S,17R)-3-hydroxy-13-methyl-3-(trifluoromethyl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-methoxybutan-2-yl]oxy-4-oxobutanoic acid
CID 178033611
(3R,5R,8R,9R,10S,13R,14S,15S,17R)-17-[(2S,3S)-3,4-dimethoxybutan-2-yl]-3-methoxy-13,15-dimethyl-3-(trifluoromethyl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 178033614
(3R,5R,8R,9R,10S,13S,14S,17R)-17-[(2S,3R)-4-fluoro-3-hydroxybutan-2-yl]-13-methyl-3-(trifluoromethyl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 178182832
(2S)-2-[(3R,5R,8R,9R,10S,13S,14S,17R)-3-hydroxy-13-methyl-3-(trifluoromethyl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propanal
CID 171643162
17-[(2R)-4-methoxybutan-2-yl]-13-methyl-3-(trifluoromethyl)-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene;yttrium;hydrate
CID 178033823
ethane;(5R,8R,10S,13R)-17-[(2R)-4-methoxybutan-2-yl]-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 171642833
methyl (4R)-4-[(3S,5S,8R,9R,10S,13R,14S,17R)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 139401253
(5R,8R,9R,10S,13S,14S,17S)-17-(1-hydroxybutyl)-13-methyl-3-(trifluoromethyl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 155415630
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
(3R,5R,8R,9R,10S,13S,14S,17S)-17-[(1R)-1-hydroxyethyl]-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 146659382
[(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)-3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 118133611

Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-3-[(3R,5R,8R,9R,10S,13S,14S,17R)-3-acetyloxy-13-methyl-3-(trifluoromethyl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-methoxybutan-2-yl] acetate?
The IUPAC name of [(2S,3S)-3-[(3R,5R,8R,9R,10S,13S,14S,17R)-3-acetyloxy-13-methyl-3-(trifluoromethyl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-methoxybutan-2-yl] acetate (CID 178033588) is [(2S,3S)-3-[(3R,5R,8R,9R,10S,13S,14S,17R)-3-acetyloxy-13-methyl-3-(trifluoromethyl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-methoxybutan-2-yl] acetate.
What is the SMILES notation for [(2S,3S)-3-[(3R,5R,8R,9R,10S,13S,14S,17R)-3-acetyloxy-13-methyl-3-(trifluoromethyl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-methoxybutan-2-yl] acetate?
The canonical SMILES for [(2S,3S)-3-[(3R,5R,8R,9R,10S,13S,14S,17R)-3-acetyloxy-13-methyl-3-(trifluoromethyl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-methoxybutan-2-yl] acetate is COC[C@@H](OC(C)=O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@](OC(C)=O)(C(F)(F)F)CC[C@@H]4[C@H]3CC[C@]12C.
What is the InChIKey of [(2S,3S)-3-[(3R,5R,8R,9R,10S,13S,14S,17R)-3-acetyloxy-13-methyl-3-(trifluoromethyl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-methoxybutan-2-yl] acetate?
The InChIKey is JQKSCTWJLSIWQP-KFCUWSGBSA-N. The full InChI is InChI=1S/C28H43F3O5/c1-16(25(15-34-5)35-17(2)32)23-8-9-24-22-7-6-19-14-27(28(29,30)31,36-18(3)33)13-11-20(19)21(22)10-12-26(23,24)4/h16,19-25H,6-15H2,1-5H3/t16-,19+,20-,21+,22+,23+,24-,25+,26+,27+/m0/s1.
What are the key properties of [(2S,3S)-3-[(3R,5R,8R,9R,10S,13S,14S,17R)-3-acetyloxy-13-methyl-3-(trifluoromethyl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-methoxybutan-2-yl] acetate?
[(2S,3S)-3-[(3R,5R,8R,9R,10S,13S,14S,17R)-3-acetyloxy-13-methyl-3-(trifluoromethyl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-methoxybutan-2-yl] acetate has a molecular weight of 516.64 g/mol, XLogP of 6.33, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-3-[(3R,5R,8R,9R,10S,13S,14S,17R)-3-acetyloxy-13-methyl-3-(trifluoromethyl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-methoxybutan-2-yl] acetate is sourced from PubChem (CID 178033588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).