[(3S,8S,9S,10R,13R,14S,17S)-17-[(4R)-4-ethyl-5-methylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,2,2-trichloroacetate

C30H47Cl3O2 — CID 166838093

IUPAC[(3S,8S,9S,10R,13R,14S,17S)-17-[(4R)-4-ethyl-5-methylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,2,2-trichloroacetate
SMILESCC[C@H](CCC[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)C(Cl)(Cl)Cl)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C
InChIInChI=1S/C30H47Cl3O2/c1-6-20(19(2)3)8-7-9-21-11-13-25-24-12-10-22-18-23(35-27(34)30(31,32)33)14-16-29(22,5)26(24)15-17-28(21,25)4/h10,19-21,23-26H,6-9,11-18H2,1-5H3/t20-,21+,23+,24+,25+,26+,28-,29+/m1/s1
InChIKeyPTZXBTHZTIPDGI-HNAUWVITSA-N
MW546.06 g/mol
LogP9.70
Rot. Bonds7

About [(3S,8S,9S,10R,13R,14S,17S)-17-[(4R)-4-ethyl-5-methylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,2,2-trichloroacetate

[(3S,8S,9S,10R,13R,14S,17S)-17-[(4R)-4-ethyl-5-methylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,2,2-trichloroacetate (PubChem CID 166838093) has the molecular formula C30H47Cl3O2 and a molecular weight of 546.06 g/mol. Its IUPAC name is [(3S,8S,9S,10R,13R,14S,17S)-17-[(4R)-4-ethyl-5-methylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,2,2-trichloroacetate.

Molecular Properties

Compound Name[(3S,8S,9S,10R,13R,14S,17S)-17-[(4R)-4-ethyl-5-methylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,2,2-trichloroacetate
PubChem CID166838093
Molecular FormulaC30H47Cl3O2
Molecular Weight546.06 g/mol
Exact Mass544.26
IUPAC Name[(3S,8S,9S,10R,13R,14S,17S)-17-[(4R)-4-ethyl-5-methylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,2,2-trichloroacetate
SMILESCC[C@H](CCC[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)C(Cl)(Cl)Cl)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C
InChIInChI=1S/C30H47Cl3O2/c1-6-20(19(2)3)8-7-9-21-11-13-25-24-12-10-22-18-23(35-27(34)30(31,32)33)14-16-29(22,5)26(24)15-17-28(21,25)4/h10,19-21,23-26H,6-9,11-18H2,1-5H3/t20-,21+,23+,24+,25+,26+,28-,29+/m1/s1
InChIKeyPTZXBTHZTIPDGI-HNAUWVITSA-N
XLogP9.70
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.06
LogP ≤ 59.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [(3S,8S,9S,10R,13R,14S,17S)-17-[(4R)-4-ethyl-5-methylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,2,2-trichloroacetate with MolForge

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Related Compounds

[17-(4-ethyl-5-methylhexyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[2-[2-(dimethylamino)ethoxy]ethyl]carbamate
CID 169146324
[(13R)-17-[(4R)-4-ethyl-5-methylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-(4-aminobutan-2-yl)-N-[4-(4-aminobutan-2-ylamino)butyl]carbamate
CID 170189332
[17-[(4R)-4-ethyl-5-methylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-N-[4-[[3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]butyl]carbamate
CID 170109033
[10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] pentanoate
CID 144759363
[(3S,8R,9R,10R,13R,14R,17S)-10,13-dimethyl-17-octyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] propanoate
CID 163069778
[(3S,8R,9S,10R,13R,14R,17S)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 162869059
[(3S,8S,9S,10R,13R,14R,17R)-10,13-dimethyl-17-octyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2S)-2-bromobutanoate
CID 124898627
(10,13-dimethyl-17-octyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl) tridecanoate
CID 3413887
[(3S,8S,9S,10R,13R,14R,17S)-10,13-dimethyl-17-octyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] nonanoate
CID 124905867
[(3S,8S,9S,10R,13R,14R,17R)-10,13-dimethyl-17-octyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2R)-2-bromohexanoate
CID 124901090
(3S,8S,10R,13R,17S)-3-methoxy-10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 130281165
4-[[(3S,8S,9S,10R,13R,14S,17S)-10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid
CID 154573637

Frequently Asked Questions

What is the IUPAC name of [(3S,8S,9S,10R,13R,14S,17S)-17-[(4R)-4-ethyl-5-methylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,2,2-trichloroacetate?
The IUPAC name of [(3S,8S,9S,10R,13R,14S,17S)-17-[(4R)-4-ethyl-5-methylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,2,2-trichloroacetate (CID 166838093) is [(3S,8S,9S,10R,13R,14S,17S)-17-[(4R)-4-ethyl-5-methylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,2,2-trichloroacetate.
What is the SMILES notation for [(3S,8S,9S,10R,13R,14S,17S)-17-[(4R)-4-ethyl-5-methylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,2,2-trichloroacetate?
The canonical SMILES for [(3S,8S,9S,10R,13R,14S,17S)-17-[(4R)-4-ethyl-5-methylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,2,2-trichloroacetate is CC[C@H](CCC[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)C(Cl)(Cl)Cl)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C.
What is the InChIKey of [(3S,8S,9S,10R,13R,14S,17S)-17-[(4R)-4-ethyl-5-methylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,2,2-trichloroacetate?
The InChIKey is PTZXBTHZTIPDGI-HNAUWVITSA-N. The full InChI is InChI=1S/C30H47Cl3O2/c1-6-20(19(2)3)8-7-9-21-11-13-25-24-12-10-22-18-23(35-27(34)30(31,32)33)14-16-29(22,5)26(24)15-17-28(21,25)4/h10,19-21,23-26H,6-9,11-18H2,1-5H3/t20-,21+,23+,24+,25+,26+,28-,29+/m1/s1.
What are the key properties of [(3S,8S,9S,10R,13R,14S,17S)-17-[(4R)-4-ethyl-5-methylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,2,2-trichloroacetate?
[(3S,8S,9S,10R,13R,14S,17S)-17-[(4R)-4-ethyl-5-methylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,2,2-trichloroacetate has a molecular weight of 546.06 g/mol, XLogP of 9.70, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,8S,9S,10R,13R,14S,17S)-17-[(4R)-4-ethyl-5-methylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,2,2-trichloroacetate is sourced from PubChem (CID 166838093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).