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

C27H45NO4 — CID 70479340

IUPACmethyl (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
SMILESCOC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)[C@@H](O)C[C@]4(C)[C@H]3[C@H](NC3CCCCC3)C[C@]12C
InChIInChI=1S/C27H45NO4/c1-26-15-23(30)22(29)13-16(26)9-10-18-19-11-12-20(25(31)32-3)27(19,2)14-21(24(18)26)28-17-7-5-4-6-8-17/h16-24,28-30H,4-15H2,1-3H3/t16-,18-,19-,20+,21+,22-,23-,24+,26-,27-/m0/s1
InChIKeyCMXJFENELOEUIX-MTKXFIEYSA-N
MW447.66 g/mol
LogP4.05
Rot. Bonds3

About 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

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 (PubChem CID 70479340) has the molecular formula C27H45NO4 and a molecular weight of 447.66 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID70479340
Molecular FormulaC27H45NO4
Molecular Weight447.66 g/mol
Exact Mass447.33
IUPAC Namemethyl (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
SMILESCOC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)[C@@H](O)C[C@]4(C)[C@H]3[C@H](NC3CCCCC3)C[C@]12C
InChIInChI=1S/C27H45NO4/c1-26-15-23(30)22(29)13-16(26)9-10-18-19-11-12-20(25(31)32-3)27(19,2)14-21(24(18)26)28-17-7-5-4-6-8-17/h16-24,28-30H,4-15H2,1-3H3/t16-,18-,19-,20+,21+,22-,23-,24+,26-,27-/m0/s1
InChIKeyCMXJFENELOEUIX-MTKXFIEYSA-N
XLogP4.05
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.66
LogP ≤ 54.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 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 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

(8S,9R,10S,13S,14S)-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-carboxylic acid
CID 70520209
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
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
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)-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 (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
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)-3-hydroxy-2-methoxy-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 70543300
methyl (2S,3S,5S,8S,9S,10S,11R,13S,14S,17S)-3-hydroxy-2-methoxy-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 12804589
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 (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 (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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)[C@@H](O)C[C@]4(C)[C@H]3[C@H](NC3CCCCC3)C[C@]12C.
What is the InChIKey of 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?
The InChIKey is CMXJFENELOEUIX-MTKXFIEYSA-N. The full InChI is InChI=1S/C27H45NO4/c1-26-15-23(30)22(29)13-16(26)9-10-18-19-11-12-20(25(31)32-3)27(19,2)14-21(24(18)26)28-17-7-5-4-6-8-17/h16-24,28-30H,4-15H2,1-3H3/t16-,18-,19-,20+,21+,22-,23-,24+,26-,27-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 447.66 g/mol, XLogP of 4.05, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 70479340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).