2-[(1S,2R,5R,7S,10S,11S,14R,15R,16S,17R)-7-[(2R,3R,4S,5R,6S)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-17-hydroxy-10,14-dimethyl-18-oxapentacyclo[13.3.2.01,14.02,11.05,10]icosan-16-yl]acetic acid

C29H47NO8 — CID 57212133

IUPAC2-[(1S,2R,5R,7S,10S,11S,14R,15R,16S,17R)-7-[(2R,3R,4S,5R,6S)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-17-hydroxy-10,14-dimethyl-18-oxapentacyclo[13.3.2.01,14.02,11.05,10]icosan-16-yl]acetic acid
SMILESC[C@@H]1O[C@@H](O[C@H]2CC[C@@]3(C)[C@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H]5CC[C@]43O[C@@H](O)[C@H]5CC(=O)O)C2)[C@H](O)[C@@H](N)[C@H]1O
InChIInChI=1S/C29H47NO8/c1-14-23(33)22(30)24(34)26(36-14)37-16-6-9-27(2)15(12-16)4-5-20-19(27)7-10-28(3)18-8-11-29(20,28)38-25(35)17(18)13-21(31)32/h14-20,22-26,33-35H,4-13,30H2,1-3H3,(H,31,32)/t14-,15+,16-,17-,18+,19-,20+,22-,23-,24+,25+,26-,27-,28+,29-/m0/s1
InChIKeyVTLBAXGNAFLDLJ-UDIKYULKSA-N
MW537.69 g/mol
LogP2.39
Rot. Bonds4

About 2-[(1S,2R,5R,7S,10S,11S,14R,15R,16S,17R)-7-[(2R,3R,4S,5R,6S)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-17-hydroxy-10,14-dimethyl-18-oxapentacyclo[13.3.2.01,14.02,11.05,10]icosan-16-yl]acetic acid

2-[(1S,2R,5R,7S,10S,11S,14R,15R,16S,17R)-7-[(2R,3R,4S,5R,6S)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-17-hydroxy-10,14-dimethyl-18-oxapentacyclo[13.3.2.01,14.02,11.05,10]icosan-16-yl]acetic acid (PubChem CID 57212133) has the molecular formula C29H47NO8 and a molecular weight of 537.69 g/mol. Its IUPAC name is 2-[(1S,2R,5R,7S,10S,11S,14R,15R,16S,17R)-7-[(2R,3R,4S,5R,6S)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-17-hydroxy-10,14-dimethyl-18-oxapentacyclo[13.3.2.01,14.02,11.05,10]icosan-16-yl]acetic acid.

Molecular Properties

Compound Name2-[(1S,2R,5R,7S,10S,11S,14R,15R,16S,17R)-7-[(2R,3R,4S,5R,6S)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-17-hydroxy-10,14-dimethyl-18-oxapentacyclo[13.3.2.01,14.02,11.05,10]icosan-16-yl]acetic acid
PubChem CID57212133
Molecular FormulaC29H47NO8
Molecular Weight537.69 g/mol
Exact Mass537.33
IUPAC Name2-[(1S,2R,5R,7S,10S,11S,14R,15R,16S,17R)-7-[(2R,3R,4S,5R,6S)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-17-hydroxy-10,14-dimethyl-18-oxapentacyclo[13.3.2.01,14.02,11.05,10]icosan-16-yl]acetic acid
SMILESC[C@@H]1O[C@@H](O[C@H]2CC[C@@]3(C)[C@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H]5CC[C@]43O[C@@H](O)[C@H]5CC(=O)O)C2)[C@H](O)[C@@H](N)[C@H]1O
InChIInChI=1S/C29H47NO8/c1-14-23(33)22(30)24(34)26(36-14)37-16-6-9-27(2)15(12-16)4-5-20-19(27)7-10-28(3)18-8-11-29(20,28)38-25(35)17(18)13-21(31)32/h14-20,22-26,33-35H,4-13,30H2,1-3H3,(H,31,32)/t14-,15+,16-,17-,18+,19-,20+,22-,23-,24+,25+,26-,27-,28+,29-/m0/s1
InChIKeyVTLBAXGNAFLDLJ-UDIKYULKSA-N
XLogP2.39
TPSA151.70 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.69
LogP ≤ 52.39
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[(1S,2R,5R,7S,10S,11S,14R,15R,16S,17R)-7-[(2R,3R,4S,5R,6S)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-17-hydroxy-10,14-dimethyl-18-oxapentacyclo[13.3.2.01,14.02,11.05,10]icosan-16-yl]acetic acid with MolForge

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Related Compounds

2-[(1S,2R,5R,7S,10S,11S,14R,15R,16R,17S)-17-amino-7-[(2R,3R,4R,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-10,14-dimethyl-18-oxapentacyclo[13.3.2.01,14.02,11.05,10]icosan-16-yl]acetic acid
CID 57108852
(3R)-3-[(3S,5R,8R,9S,10S,13R,14S,17R)-3-[(2S,3S,4R,5S,6R)-4-amino-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]-4-hydroxybutanoic acid
CID 70402152
(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
7-[(2R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-10,14-dimethyl-19,21-dioxahexacyclo[13.6.2.01,14.02,11.05,10.016,20]tricosan-18-one
CID 45050635
(2R,5R,7S,10S,11S,14R,15R,16R,20S)-7-[(2R,3R,4S,5R,6S)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-10,14-dimethyl-19,21-dioxahexacyclo[13.6.2.01,14.02,11.05,10.016,20]tricosan-18-one
CID 70442346
[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
(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
(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
(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,14S,17R)-3-[(2R,3S,5R)-5-amino-3,4-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 121430356
[(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,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

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2R,5R,7S,10S,11S,14R,15R,16S,17R)-7-[(2R,3R,4S,5R,6S)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-17-hydroxy-10,14-dimethyl-18-oxapentacyclo[13.3.2.01,14.02,11.05,10]icosan-16-yl]acetic acid?
The IUPAC name of 2-[(1S,2R,5R,7S,10S,11S,14R,15R,16S,17R)-7-[(2R,3R,4S,5R,6S)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-17-hydroxy-10,14-dimethyl-18-oxapentacyclo[13.3.2.01,14.02,11.05,10]icosan-16-yl]acetic acid (CID 57212133) is 2-[(1S,2R,5R,7S,10S,11S,14R,15R,16S,17R)-7-[(2R,3R,4S,5R,6S)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-17-hydroxy-10,14-dimethyl-18-oxapentacyclo[13.3.2.01,14.02,11.05,10]icosan-16-yl]acetic acid.
What is the SMILES notation for 2-[(1S,2R,5R,7S,10S,11S,14R,15R,16S,17R)-7-[(2R,3R,4S,5R,6S)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-17-hydroxy-10,14-dimethyl-18-oxapentacyclo[13.3.2.01,14.02,11.05,10]icosan-16-yl]acetic acid?
The canonical SMILES for 2-[(1S,2R,5R,7S,10S,11S,14R,15R,16S,17R)-7-[(2R,3R,4S,5R,6S)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-17-hydroxy-10,14-dimethyl-18-oxapentacyclo[13.3.2.01,14.02,11.05,10]icosan-16-yl]acetic acid is C[C@@H]1O[C@@H](O[C@H]2CC[C@@]3(C)[C@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H]5CC[C@]43O[C@@H](O)[C@H]5CC(=O)O)C2)[C@H](O)[C@@H](N)[C@H]1O.
What is the InChIKey of 2-[(1S,2R,5R,7S,10S,11S,14R,15R,16S,17R)-7-[(2R,3R,4S,5R,6S)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-17-hydroxy-10,14-dimethyl-18-oxapentacyclo[13.3.2.01,14.02,11.05,10]icosan-16-yl]acetic acid?
The InChIKey is VTLBAXGNAFLDLJ-UDIKYULKSA-N. The full InChI is InChI=1S/C29H47NO8/c1-14-23(33)22(30)24(34)26(36-14)37-16-6-9-27(2)15(12-16)4-5-20-19(27)7-10-28(3)18-8-11-29(20,28)38-25(35)17(18)13-21(31)32/h14-20,22-26,33-35H,4-13,30H2,1-3H3,(H,31,32)/t14-,15+,16-,17-,18+,19-,20+,22-,23-,24+,25+,26-,27-,28+,29-/m0/s1.
What are the key properties of 2-[(1S,2R,5R,7S,10S,11S,14R,15R,16S,17R)-7-[(2R,3R,4S,5R,6S)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-17-hydroxy-10,14-dimethyl-18-oxapentacyclo[13.3.2.01,14.02,11.05,10]icosan-16-yl]acetic acid?
2-[(1S,2R,5R,7S,10S,11S,14R,15R,16S,17R)-7-[(2R,3R,4S,5R,6S)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-17-hydroxy-10,14-dimethyl-18-oxapentacyclo[13.3.2.01,14.02,11.05,10]icosan-16-yl]acetic acid has a molecular weight of 537.69 g/mol, XLogP of 2.39, 4 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,2R,5R,7S,10S,11S,14R,15R,16S,17R)-7-[(2R,3R,4S,5R,6S)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-17-hydroxy-10,14-dimethyl-18-oxapentacyclo[13.3.2.01,14.02,11.05,10]icosan-16-yl]acetic acid is sourced from PubChem (CID 57212133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).