cyclohexyl (2S,3S,5S,8S,9S,10S,11R,13S,14S,17S)-11-amino-2-ethoxy-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate

C28H47NO4 — CID 12804628

IUPACcyclohexyl (2S,3S,5S,8S,9S,10S,11R,13S,14S,17S)-11-amino-2-ethoxy-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate
SMILESCCO[C@H]1C[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2[C@H](N)C[C@]2(C)[C@@H](C(=O)OC4CCCCC4)CC[C@@H]32)C[C@@H]1O
InChIInChI=1S/C28H47NO4/c1-4-32-24-16-27(2)17(14-23(24)30)10-11-19-20-12-13-21(28(20,3)15-22(29)25(19)27)26(31)33-18-8-6-5-7-9-18/h17-25,30H,4-16,29H2,1-3H3/t17-,19-,20-,21+,22+,23-,24-,25+,27-,28-/m0/s1
InChIKeyAKTQTLPTZJKFLT-OIISWWQJSA-N
MW461.69 g/mol
LogP4.83
Rot. Bonds4

About cyclohexyl (2S,3S,5S,8S,9S,10S,11R,13S,14S,17S)-11-amino-2-ethoxy-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate

cyclohexyl (2S,3S,5S,8S,9S,10S,11R,13S,14S,17S)-11-amino-2-ethoxy-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate (PubChem CID 12804628) has the molecular formula C28H47NO4 and a molecular weight of 461.69 g/mol. Its IUPAC name is cyclohexyl (2S,3S,5S,8S,9S,10S,11R,13S,14S,17S)-11-amino-2-ethoxy-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate.

Molecular Properties

Compound Namecyclohexyl (2S,3S,5S,8S,9S,10S,11R,13S,14S,17S)-11-amino-2-ethoxy-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate
PubChem CID12804628
Molecular FormulaC28H47NO4
Molecular Weight461.69 g/mol
Exact Mass461.35
IUPAC Namecyclohexyl (2S,3S,5S,8S,9S,10S,11R,13S,14S,17S)-11-amino-2-ethoxy-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate
SMILESCCO[C@H]1C[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2[C@H](N)C[C@]2(C)[C@@H](C(=O)OC4CCCCC4)CC[C@@H]32)C[C@@H]1O
InChIInChI=1S/C28H47NO4/c1-4-32-24-16-27(2)17(14-23(24)30)10-11-19-20-12-13-21(28(20,3)15-22(29)25(19)27)26(31)33-18-8-6-5-7-9-18/h17-25,30H,4-16,29H2,1-3H3/t17-,19-,20-,21+,22+,23-,24-,25+,27-,28-/m0/s1
InChIKeyAKTQTLPTZJKFLT-OIISWWQJSA-N
XLogP4.83
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.69
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze cyclohexyl (2S,3S,5S,8S,9S,10S,11R,13S,14S,17S)-11-amino-2-ethoxy-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate with MolForge

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Related Compounds

cyclohexyl (8S,9R,10S,13S,14S)-2-ethoxy-3-hydroxy-10,13-dimethyl-11-(2,2,2-trichloroethoxycarbonylamino)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate
CID 70541723
methyl (2S,3S,5S,8S,9S,10S,11R,13S,14S,17S)-11-amino-3-hydroxy-2-methoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate
CID 12804612
1-[(8S,9S,10S,13S,14S,17S)-11-(cyclohexylamino)-2-ethoxy-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 70544872
[(8S,9S,10S,13S,14S,17S)-17-acetyl-2-ethoxy-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-11-yl] 2-(diethylamino)acetate
CID 70585599
methyl (8S,9R,10S,13S,14S)-11-(3,3-dimethylbutylamino)-2-ethoxy-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate
CID 70544702
methyl (8S,9R,10S,13S,14S)-2-ethoxy-3-hydroxy-10,13-dimethyl-11-(3-methylbutylamino)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate;hydrochloride
CID 70543211
(2S,3S,5S,8S,9S,10S,11S,13R,14S,17R)-2-ethoxy-10,13,17-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,11-diol
CID 121369446
(2S,3S,5S,8S,9S,10S,11R,13S,14S,17Z)-11-amino-2-ethoxy-17-ethylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 12796479
methyl (1R,2S,11S,12S,16S)-18-amino-2,16-dimethyl-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecane-15-carboxylate
CID 88747290
[(2S,3S,5S,8S,9S,10S,11S,13S,14S,17S)-17-acetyl-2-ethoxy-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-11-yl] 2-(diethylamino)acetate;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 70584058
methyl (2S,3S,5S,8S,9S,10S,11R,13S,14S,17S)-11-(cyclohexylamino)-2,3-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate
CID 70479340
methyl (8S,9R,10S,13S,14S)-2-hexoxy-3-hydroxy-10,13-dimethyl-11-(3-methylbutylamino)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate
CID 70544595

Frequently Asked Questions

What is the IUPAC name of cyclohexyl (2S,3S,5S,8S,9S,10S,11R,13S,14S,17S)-11-amino-2-ethoxy-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate?
The IUPAC name of cyclohexyl (2S,3S,5S,8S,9S,10S,11R,13S,14S,17S)-11-amino-2-ethoxy-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate (CID 12804628) is cyclohexyl (2S,3S,5S,8S,9S,10S,11R,13S,14S,17S)-11-amino-2-ethoxy-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate.
What is the SMILES notation for cyclohexyl (2S,3S,5S,8S,9S,10S,11R,13S,14S,17S)-11-amino-2-ethoxy-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate?
The canonical SMILES for cyclohexyl (2S,3S,5S,8S,9S,10S,11R,13S,14S,17S)-11-amino-2-ethoxy-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate is CCO[C@H]1C[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2[C@H](N)C[C@]2(C)[C@@H](C(=O)OC4CCCCC4)CC[C@@H]32)C[C@@H]1O.
What is the InChIKey of cyclohexyl (2S,3S,5S,8S,9S,10S,11R,13S,14S,17S)-11-amino-2-ethoxy-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate?
The InChIKey is AKTQTLPTZJKFLT-OIISWWQJSA-N. The full InChI is InChI=1S/C28H47NO4/c1-4-32-24-16-27(2)17(14-23(24)30)10-11-19-20-12-13-21(28(20,3)15-22(29)25(19)27)26(31)33-18-8-6-5-7-9-18/h17-25,30H,4-16,29H2,1-3H3/t17-,19-,20-,21+,22+,23-,24-,25+,27-,28-/m0/s1.
What are the key properties of cyclohexyl (2S,3S,5S,8S,9S,10S,11R,13S,14S,17S)-11-amino-2-ethoxy-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate?
cyclohexyl (2S,3S,5S,8S,9S,10S,11R,13S,14S,17S)-11-amino-2-ethoxy-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate has a molecular weight of 461.69 g/mol, XLogP of 4.83, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl (2S,3S,5S,8S,9S,10S,11R,13S,14S,17S)-11-amino-2-ethoxy-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate is sourced from PubChem (CID 12804628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).