(2R,3R,4R,5R,6S)-2-[[(3R,5S,10S,13R,14R,17S)-14-amino-17-[(1R)-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]-6-methyloxane-3,4,5-triol

C27H47NO6 — CID 54266729

IUPAC(2R,3R,4R,5R,6S)-2-[[(3R,5S,10S,13R,14R,17S)-14-amino-17-[(1R)-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]-6-methyloxane-3,4,5-triol
SMILESC[C@@H]1O[C@@H](O[C@@H]2CC[C@]3(C)C4CC[C@]5(C)[C@@H]([C@@H](C)O)CC[C@@]5(N)C4CC[C@H]3C2)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C27H47NO6/c1-14(29)18-9-12-27(28)20-6-5-16-13-17(34-24-23(32)22(31)21(30)15(2)33-24)7-10-25(16,3)19(20)8-11-26(18,27)4/h14-24,29-32H,5-13,28H2,1-4H3/t14-,15+,16+,17-,18-,19?,20?,21+,22-,23-,24+,25+,26-,27-/m1/s1
InChIKeyRHGPTBMIKFUPQA-RCISHMSZSA-N
MW481.67 g/mol
LogP2.32
Rot. Bonds3

About (2R,3R,4R,5R,6S)-2-[[(3R,5S,10S,13R,14R,17S)-14-amino-17-[(1R)-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]-6-methyloxane-3,4,5-triol

(2R,3R,4R,5R,6S)-2-[[(3R,5S,10S,13R,14R,17S)-14-amino-17-[(1R)-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]-6-methyloxane-3,4,5-triol (PubChem CID 54266729) has the molecular formula C27H47NO6 and a molecular weight of 481.67 g/mol. Its IUPAC name is (2R,3R,4R,5R,6S)-2-[[(3R,5S,10S,13R,14R,17S)-14-amino-17-[(1R)-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]-6-methyloxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4R,5R,6S)-2-[[(3R,5S,10S,13R,14R,17S)-14-amino-17-[(1R)-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]-6-methyloxane-3,4,5-triol
PubChem CID54266729
Molecular FormulaC27H47NO6
Molecular Weight481.67 g/mol
Exact Mass481.34
IUPAC Name(2R,3R,4R,5R,6S)-2-[[(3R,5S,10S,13R,14R,17S)-14-amino-17-[(1R)-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]-6-methyloxane-3,4,5-triol
SMILESC[C@@H]1O[C@@H](O[C@@H]2CC[C@]3(C)C4CC[C@]5(C)[C@@H]([C@@H](C)O)CC[C@@]5(N)C4CC[C@H]3C2)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C27H47NO6/c1-14(29)18-9-12-27(28)20-6-5-16-13-17(34-24-23(32)22(31)21(30)15(2)33-24)7-10-25(16,3)19(20)8-11-26(18,27)4/h14-24,29-32H,5-13,28H2,1-4H3/t14-,15+,16+,17-,18-,19?,20?,21+,22-,23-,24+,25+,26-,27-/m1/s1
InChIKeyRHGPTBMIKFUPQA-RCISHMSZSA-N
XLogP2.32
TPSA125.40 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.67
LogP ≤ 52.32
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2R,3R,4R,5R,6S)-2-[[(3R,5S,10S,13R,14R,17S)-14-amino-17-[(1R)-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]-6-methyloxane-3,4,5-triol with MolForge

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Related Compounds

(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
(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,3R,4R,5R,6S)-2-[[(3S,5R,8R,9S,10S,13R,14S,17S)-14-hydroxy-10,13-dimethyl-17-[(1S)-1-nitroethyl]-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-6-methyloxane-3,4,5-triol
CID 10481483
(2R,3S,4S,6R)-6-[[(3R,5S,10S,12S,13R,14R,17S)-14-amino-12-hydroxy-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 67872392
[(3S,10S,13R,14S,17S)-14-amino-17-(1-hydroxyethyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] 4-hydroxypiperidine-1-carboxylate
CID 163685265
[(3S,8R,9S,10S,13R,14S,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] 4-hydroxypiperidine-1-carboxylate
CID 67614508
3-[(3S,5R,8R,14S,17R)-14-hydroxy-10,13-dimethyl-3-[(2R,3S,5R)-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]phenanthren-17-yl]-2H-furan-5-one
CID 121430352
[2-[(3S,5R,8R,9S,10S,13R,14S,17S)-14-hydroxy-10,13-dimethyl-3-[(2S,3R,4R,5R,6S)-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]phenanthren-17-yl]-2-oxoethyl] 2-hydroxyacetate
CID 10325363
3-[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-3-[(3R,4R,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]phenanthren-17-yl]-2H-furan-5-one
CID 162973899
(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
3-[(3S,5R,8R,9S,10S,13R,14S,17R)-3-[(2S,3S,4R,5S,6R)-3,4-dihydroxy-6-methyl-5-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-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]-2H-furan-5-one
CID 56665364
3-[(3S,5R,14S,17R)-3-[(3S,4S,5S)-4-[(3S,4S,5S)-4-[(3S,4S,5S)-3,5-dihydroxy-6-methyl-4-[(5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3,5-dihydroxy-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]-2H-furan-5-one
CID 121430425

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5R,6S)-2-[[(3R,5S,10S,13R,14R,17S)-14-amino-17-[(1R)-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]-6-methyloxane-3,4,5-triol?
The IUPAC name of (2R,3R,4R,5R,6S)-2-[[(3R,5S,10S,13R,14R,17S)-14-amino-17-[(1R)-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]-6-methyloxane-3,4,5-triol (CID 54266729) is (2R,3R,4R,5R,6S)-2-[[(3R,5S,10S,13R,14R,17S)-14-amino-17-[(1R)-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]-6-methyloxane-3,4,5-triol.
What is the SMILES notation for (2R,3R,4R,5R,6S)-2-[[(3R,5S,10S,13R,14R,17S)-14-amino-17-[(1R)-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]-6-methyloxane-3,4,5-triol?
The canonical SMILES for (2R,3R,4R,5R,6S)-2-[[(3R,5S,10S,13R,14R,17S)-14-amino-17-[(1R)-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]-6-methyloxane-3,4,5-triol is C[C@@H]1O[C@@H](O[C@@H]2CC[C@]3(C)C4CC[C@]5(C)[C@@H]([C@@H](C)O)CC[C@@]5(N)C4CC[C@H]3C2)[C@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (2R,3R,4R,5R,6S)-2-[[(3R,5S,10S,13R,14R,17S)-14-amino-17-[(1R)-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]-6-methyloxane-3,4,5-triol?
The InChIKey is RHGPTBMIKFUPQA-RCISHMSZSA-N. The full InChI is InChI=1S/C27H47NO6/c1-14(29)18-9-12-27(28)20-6-5-16-13-17(34-24-23(32)22(31)21(30)15(2)33-24)7-10-25(16,3)19(20)8-11-26(18,27)4/h14-24,29-32H,5-13,28H2,1-4H3/t14-,15+,16+,17-,18-,19?,20?,21+,22-,23-,24+,25+,26-,27-/m1/s1.
What are the key properties of (2R,3R,4R,5R,6S)-2-[[(3R,5S,10S,13R,14R,17S)-14-amino-17-[(1R)-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]-6-methyloxane-3,4,5-triol?
(2R,3R,4R,5R,6S)-2-[[(3R,5S,10S,13R,14R,17S)-14-amino-17-[(1R)-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]-6-methyloxane-3,4,5-triol has a molecular weight of 481.67 g/mol, XLogP of 2.32, 3 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5R,6S)-2-[[(3R,5S,10S,13R,14R,17S)-14-amino-17-[(1R)-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]-6-methyloxane-3,4,5-triol is sourced from PubChem (CID 54266729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).