methyl (8R,9S,10S,13R,17S)-14-azido-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxylate

C21H33N3O3 — CID 18636003

IUPACmethyl (8R,9S,10S,13R,17S)-14-azido-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxylate
SMILESCOC(=O)[C@H]1CCC2(N=[N+]=[N-])[C@@H]3CCC4CC(O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C21H33N3O3/c1-19-9-6-14(25)12-13(19)4-5-16-15(19)7-10-20(2)17(18(26)27-3)8-11-21(16,20)23-24-22/h13-17,25H,4-12H2,1-3H3/t13?,14?,15-,16+,17+,19-,20+,21?/m0/s1
InChIKeyCTYVHYMHLIEJDK-NNQUUMCESA-N
MW375.51 g/mol
LogP4.61
Rot. Bonds2

About methyl (8R,9S,10S,13R,17S)-14-azido-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxylate

methyl (8R,9S,10S,13R,17S)-14-azido-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxylate (PubChem CID 18636003) has the molecular formula C21H33N3O3 and a molecular weight of 375.51 g/mol. Its IUPAC name is methyl (8R,9S,10S,13R,17S)-14-azido-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxylate.

Molecular Properties

Compound Namemethyl (8R,9S,10S,13R,17S)-14-azido-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxylate
PubChem CID18636003
Molecular FormulaC21H33N3O3
Molecular Weight375.51 g/mol
Exact Mass375.25
IUPAC Namemethyl (8R,9S,10S,13R,17S)-14-azido-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxylate
SMILESCOC(=O)[C@H]1CCC2(N=[N+]=[N-])[C@@H]3CCC4CC(O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C21H33N3O3/c1-19-9-6-14(25)12-13(19)4-5-16-15(19)7-10-20(2)17(18(26)27-3)8-11-21(16,20)23-24-22/h13-17,25H,4-12H2,1-3H3/t13?,14?,15-,16+,17+,19-,20+,21?/m0/s1
InChIKeyCTYVHYMHLIEJDK-NNQUUMCESA-N
XLogP4.61
TPSA95.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.51
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze methyl (8R,9S,10S,13R,17S)-14-azido-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxylate with MolForge

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Related Compounds

(3S,5R,8R,9S,10S,13R,14R,17S)-14-amino-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxylic acid
CID 174372896
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 (3R,5S,8R,9R,10S,13S,14R,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate
CID 124910558
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
methyl (2R)-2-[(3S,5S,8S,9R,10S,13R,14R,17S)-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]propanoate
CID 125031623
methyl 2-(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)propanoate
CID 3401652
methyl (8R,9R,10R,13R,17S)-3-hydroxy-10-methyl-16-oxo-2,3,4,5,6,7,8,9,11,12,13,14,15,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate
CID 90350198
methyl (3S,5R,8R,9S,10S,13R,14R,17S)-14-amino-3-[(2S,5R,6S)-5-hydroxy-6-methyloxan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxylate;hydrate
CID 174360788
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-[(3R,5R,8R,9R,10R,13S,14S,17S)-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 40768279
(3S,5S,10S,13S,17S)-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-carboxylic acid
CID 90243177
(3S,5R,8R,9S,10S,13S,14S,17S)-14-amino-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 70520932

Frequently Asked Questions

What is the IUPAC name of methyl (8R,9S,10S,13R,17S)-14-azido-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxylate?
The IUPAC name of methyl (8R,9S,10S,13R,17S)-14-azido-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxylate (CID 18636003) is methyl (8R,9S,10S,13R,17S)-14-azido-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxylate.
What is the SMILES notation for methyl (8R,9S,10S,13R,17S)-14-azido-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxylate?
The canonical SMILES for methyl (8R,9S,10S,13R,17S)-14-azido-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxylate is COC(=O)[C@H]1CCC2(N=[N+]=[N-])[C@@H]3CCC4CC(O)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of methyl (8R,9S,10S,13R,17S)-14-azido-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxylate?
The InChIKey is CTYVHYMHLIEJDK-NNQUUMCESA-N. The full InChI is InChI=1S/C21H33N3O3/c1-19-9-6-14(25)12-13(19)4-5-16-15(19)7-10-20(2)17(18(26)27-3)8-11-21(16,20)23-24-22/h13-17,25H,4-12H2,1-3H3/t13?,14?,15-,16+,17+,19-,20+,21?/m0/s1.
What are the key properties of methyl (8R,9S,10S,13R,17S)-14-azido-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxylate?
methyl (8R,9S,10S,13R,17S)-14-azido-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxylate has a molecular weight of 375.51 g/mol, XLogP of 4.61, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (8R,9S,10S,13R,17S)-14-azido-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxylate is sourced from PubChem (CID 18636003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).