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

C34H49NO6 — CID 174374324

IUPACmethyl (3S,5R,8R,9S,10S,13R,14S,17S)-14-amino-3-[(2S,5R,6S)-5-benzoyloxy-6-methyloxan-2-yl]oxy-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]1CC[C@]2(N)[C@@H]3CC[C@@H]4C[C@@H](O[C@@H]5CC[C@@H](OC(=O)c6ccccc6)[C@H](C)O5)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C34H49NO6/c1-21-28(41-30(36)22-8-6-5-7-9-22)12-13-29(39-21)40-24-14-17-32(2)23(20-24)10-11-26-25(32)15-18-33(3)27(31(37)38-4)16-19-34(26,33)35/h5-9,21,23-29H,10-20,35H2,1-4H3/t21-,23+,24-,25-,26+,27+,28+,29+,32-,33+,34-/m0/s1
InChIKeyNEWRIJNKZHOEIM-CJKKZMRYSA-N
MW567.77 g/mol
LogP6.04
Rot. Bonds5

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

methyl (3S,5R,8R,9S,10S,13R,14S,17S)-14-amino-3-[(2S,5R,6S)-5-benzoyloxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxylate (PubChem CID 174374324) has the molecular formula C34H49NO6 and a molecular weight of 567.77 g/mol. Its IUPAC name is methyl (3S,5R,8R,9S,10S,13R,14S,17S)-14-amino-3-[(2S,5R,6S)-5-benzoyloxy-6-methyloxan-2-yl]oxy-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 (3S,5R,8R,9S,10S,13R,14S,17S)-14-amino-3-[(2S,5R,6S)-5-benzoyloxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxylate
PubChem CID174374324
Molecular FormulaC34H49NO6
Molecular Weight567.77 g/mol
Exact Mass567.36
IUPAC Namemethyl (3S,5R,8R,9S,10S,13R,14S,17S)-14-amino-3-[(2S,5R,6S)-5-benzoyloxy-6-methyloxan-2-yl]oxy-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]1CC[C@]2(N)[C@@H]3CC[C@@H]4C[C@@H](O[C@@H]5CC[C@@H](OC(=O)c6ccccc6)[C@H](C)O5)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C34H49NO6/c1-21-28(41-30(36)22-8-6-5-7-9-22)12-13-29(39-21)40-24-14-17-32(2)23(20-24)10-11-26-25(32)15-18-33(3)27(31(37)38-4)16-19-34(26,33)35/h5-9,21,23-29H,10-20,35H2,1-4H3/t21-,23+,24-,25-,26+,27+,28+,29+,32-,33+,34-/m0/s1
InChIKeyNEWRIJNKZHOEIM-CJKKZMRYSA-N
XLogP6.04
TPSA97.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.77
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl (3S,5R,8R,9S,10S,13R,14S,17S)-14-amino-3-[(2S,5R,6S)-5-benzoyloxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[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

(3S,5R,8R,9S,10S,13R,14S,17S)-14-amino-3-[(2R,3R,5S,6S)-3,5-diacetyloxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxylic acid
CID 70062730
methyl (3S,5R,8R,9S,10S,13R,14S,17S)-14-amino-3-[(1-hydroxy-3-phenylpropan-2-yl)carbamoyloxy]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxylate;hydrochloride
CID 86754198
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
(8R,9R,10S,13R,14R)-14-amino-10,13-dimethyl-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxylic acid
CID 67872103
[(2S,3S,4R,5R,6R)-4,5-dibenzoyloxy-6-[[(1S,2R,5R,7S,10S,11S,14R,15R)-10,14-dimethyl-17-oxo-18-oxapentacyclo[13.3.2.01,14.02,11.05,10]icosan-7-yl]oxy]-2-methyloxan-3-yl] benzoate
CID 10557255
[(2S,3S,4R,5R,6S)-4,5-dibenzoyloxy-6-[[(3S,5R,8R,9S,10S,13R,14S,17S)-17-formyl-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-2-methyloxan-3-yl] benzoate
CID 10417776
[(2S,3S,4R,5R,6R)-4,5-dibenzoyloxy-6-[[(1R,2R,5R,7S,10S,11S,14R,15R)-10,14-dimethyl-17-oxo-18-oxapentacyclo[13.3.2.01,14.02,11.05,10]icosan-7-yl]oxy]-2-methyloxan-3-yl] benzoate
CID 11973266
(2R,3S,4S,6S)-6-[[(3R,5S,10S,13R,14R,17S)-14-amino-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-2-methyloxane-3,4-diol
CID 67873180
1-[(3S,5S,8R,9S,10S,13R,14S,17S)-3-[(2R,4R,5R,6R)-5-amino-4-methoxy-6-methyloxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 163067446
(7-benzoyloxy-4a,4b,8-trimethyl-1,2,3,4,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-2-yl) benzoate
CID 3437607
(3S,5R,8R,9S,10S,13R,14S,17S)-14-amino-10,13-dimethyl-3-(4-methylpiperazine-1-carbonyl)oxy-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxylic acid
CID 67615073
(8R,9R,10S,13R,14R)-14-amino-3-[2-hydroxyethyl(methyl)carbamoyl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxylic acid
CID 70064149

Frequently Asked Questions

What is the IUPAC name of methyl (3S,5R,8R,9S,10S,13R,14S,17S)-14-amino-3-[(2S,5R,6S)-5-benzoyloxy-6-methyloxan-2-yl]oxy-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 (3S,5R,8R,9S,10S,13R,14S,17S)-14-amino-3-[(2S,5R,6S)-5-benzoyloxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxylate (CID 174374324) is methyl (3S,5R,8R,9S,10S,13R,14S,17S)-14-amino-3-[(2S,5R,6S)-5-benzoyloxy-6-methyloxan-2-yl]oxy-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 (3S,5R,8R,9S,10S,13R,14S,17S)-14-amino-3-[(2S,5R,6S)-5-benzoyloxy-6-methyloxan-2-yl]oxy-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 (3S,5R,8R,9S,10S,13R,14S,17S)-14-amino-3-[(2S,5R,6S)-5-benzoyloxy-6-methyloxan-2-yl]oxy-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]1CC[C@]2(N)[C@@H]3CC[C@@H]4C[C@@H](O[C@@H]5CC[C@@H](OC(=O)c6ccccc6)[C@H](C)O5)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of methyl (3S,5R,8R,9S,10S,13R,14S,17S)-14-amino-3-[(2S,5R,6S)-5-benzoyloxy-6-methyloxan-2-yl]oxy-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 NEWRIJNKZHOEIM-CJKKZMRYSA-N. The full InChI is InChI=1S/C34H49NO6/c1-21-28(41-30(36)22-8-6-5-7-9-22)12-13-29(39-21)40-24-14-17-32(2)23(20-24)10-11-26-25(32)15-18-33(3)27(31(37)38-4)16-19-34(26,33)35/h5-9,21,23-29H,10-20,35H2,1-4H3/t21-,23+,24-,25-,26+,27+,28+,29+,32-,33+,34-/m0/s1.
What are the key properties of methyl (3S,5R,8R,9S,10S,13R,14S,17S)-14-amino-3-[(2S,5R,6S)-5-benzoyloxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxylate?
methyl (3S,5R,8R,9S,10S,13R,14S,17S)-14-amino-3-[(2S,5R,6S)-5-benzoyloxy-6-methyloxan-2-yl]oxy-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 567.77 g/mol, XLogP of 6.04, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,5R,8R,9S,10S,13R,14S,17S)-14-amino-3-[(2S,5R,6S)-5-benzoyloxy-6-methyloxan-2-yl]oxy-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 174374324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).