methyl (3R,5S,8S,9S,10S,11R,13S,14S,17S)-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

C26H46ClNO3 — CID 70477354

IUPACmethyl (3R,5S,8S,9S,10S,11R,13S,14S,17S)-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
SMILESCOC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3[C@H](NCCC(C)C)C[C@]12C.Cl
InChIInChI=1S/C26H45NO3.ClH/c1-16(2)11-13-27-22-15-26(4)20(8-9-21(26)24(29)30-5)19-7-6-17-14-18(28)10-12-25(17,3)23(19)22;/h16-23,27-28H,6-15H2,1-5H3;1H/t17-,18+,19-,20-,21+,22+,23+,25-,26-;/m0./s1
InChIKeyIPUDCTQPIQTHPH-AOMUJNPKSA-N
MW456.11 g/mol
LogP5.22
Rot. Bonds5

About methyl (3R,5S,8S,9S,10S,11R,13S,14S,17S)-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

methyl (3R,5S,8S,9S,10S,11R,13S,14S,17S)-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 (PubChem CID 70477354) has the molecular formula C26H46ClNO3 and a molecular weight of 456.11 g/mol. Its IUPAC name is methyl (3R,5S,8S,9S,10S,11R,13S,14S,17S)-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.

Molecular Properties

Compound Namemethyl (3R,5S,8S,9S,10S,11R,13S,14S,17S)-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
PubChem CID70477354
Molecular FormulaC26H46ClNO3
Molecular Weight456.11 g/mol
Exact Mass455.32
IUPAC Namemethyl (3R,5S,8S,9S,10S,11R,13S,14S,17S)-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
SMILESCOC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3[C@H](NCCC(C)C)C[C@]12C.Cl
InChIInChI=1S/C26H45NO3.ClH/c1-16(2)11-13-27-22-15-26(4)20(8-9-21(26)24(29)30-5)19-7-6-17-14-18(28)10-12-25(17,3)23(19)22;/h16-23,27-28H,6-15H2,1-5H3;1H/t17-,18+,19-,20-,21+,22+,23+,25-,26-;/m0./s1
InChIKeyIPUDCTQPIQTHPH-AOMUJNPKSA-N
XLogP5.22
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.11
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl (3R,5S,8S,9S,10S,11R,13S,14S,17S)-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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (3R,5S,8S,9S,10S,11R,13S,14S,17S)-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 12804646
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
methyl (3R,5S,8S,9S,10S,11R,13S,14S,17S)-3-benzoyloxy-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 70477760
methyl (8S,9R,10S,13S,14S)-3-benzoyloxy-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 70477761
methyl (3R,5S,8S,9S,10S,11S,13S,14S,17S)-3,11-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 70583998
methyl (8S,9R,10S,13S,14S)-11-(cyclopentylamino)-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 70501256
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
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
(2S,3S,5S,8S,9S,10S,11R,13S,14S,17S)-3-acetyloxy-2-ethoxy-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-carboxylic acid
CID 70520172
(5R,8S,9S,10S,11R,13S,14S,17S)-1,1-diethoxy-10,13-dimethyl-11-(3-methylbutylamino)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxylic acid
CID 70520538
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 (3S,5S,8S,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxylate
CID 86733144

Frequently Asked Questions

What is the IUPAC name of methyl (3R,5S,8S,9S,10S,11R,13S,14S,17S)-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?
The IUPAC name of methyl (3R,5S,8S,9S,10S,11R,13S,14S,17S)-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 70477354) is methyl (3R,5S,8S,9S,10S,11R,13S,14S,17S)-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.
What is the SMILES notation for methyl (3R,5S,8S,9S,10S,11R,13S,14S,17S)-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?
The canonical SMILES for methyl (3R,5S,8S,9S,10S,11R,13S,14S,17S)-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 is COC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3[C@H](NCCC(C)C)C[C@]12C.Cl.
What is the InChIKey of methyl (3R,5S,8S,9S,10S,11R,13S,14S,17S)-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?
The InChIKey is IPUDCTQPIQTHPH-AOMUJNPKSA-N. The full InChI is InChI=1S/C26H45NO3.ClH/c1-16(2)11-13-27-22-15-26(4)20(8-9-21(26)24(29)30-5)19-7-6-17-14-18(28)10-12-25(17,3)23(19)22;/h16-23,27-28H,6-15H2,1-5H3;1H/t17-,18+,19-,20-,21+,22+,23+,25-,26-;/m0./s1.
What are the key properties of methyl (3R,5S,8S,9S,10S,11R,13S,14S,17S)-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?
methyl (3R,5S,8S,9S,10S,11R,13S,14S,17S)-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 has a molecular weight of 456.11 g/mol, XLogP of 5.22, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,5S,8S,9S,10S,11R,13S,14S,17S)-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 is sourced from PubChem (CID 70477354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).