(2S,3S,4S,5R,6R)-6-[(2S,3S,4R,5R,6R)-6-[[(3S,8aS,11S,12aR,14bS)-11-carboxy-4,4,8a,11,14b-pentamethyl-14-oxo-2,3,4a,5,6,6a,6b,7,8,9,10,12,12a,14a-tetradecahydro-1H-picen-3-yl]oxy]-2-carboxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

C40H58O16 — CID 90069406

IUPAC(2S,3S,4S,5R,6R)-6-[(2S,3S,4R,5R,6R)-6-[[(3S,8aS,11S,12aR,14bS)-11-carboxy-4,4,8a,11,14b-pentamethyl-14-oxo-2,3,4a,5,6,6a,6b,7,8,9,10,12,12a,14a-tetradecahydro-1H-picen-3-yl]oxy]-2-carboxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESCC1(C)C2CCC3C4CC[C@@]5(C)CC[C@](C)(C(=O)O)C[C@H]5C4=CC(=O)C3[C@@]2(C)CC[C@@H]1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O
InChIInChI=1S/C40H58O16/c1-37(2)21-7-6-17-16-8-10-38(3)12-13-39(4,36(51)52)15-19(38)18(16)14-20(41)23(17)40(21,5)11-9-22(37)53-34-28(46)26(44)29(31(56-34)33(49)50)54-35-27(45)24(42)25(43)30(55-35)32(47)48/h14,16-17,19,21-31,34-35,42-46H,6-13,15H2,1-5H3,(H,47,48)(H,49,50)(H,51,52)/t16?,17?,19-,21?,22-,23?,24-,25-,26+,27+,28+,29-,30-,31-,34+,35+,38-,39-,40-/m0/s1
InChIKeyDDFLCVAQYRZXJJ-JMEZKHHVSA-N
MW794.89 g/mol
LogP1.47
Rot. Bonds7

About (2S,3S,4S,5R,6R)-6-[(2S,3S,4R,5R,6R)-6-[[(3S,8aS,11S,12aR,14bS)-11-carboxy-4,4,8a,11,14b-pentamethyl-14-oxo-2,3,4a,5,6,6a,6b,7,8,9,10,12,12a,14a-tetradecahydro-1H-picen-3-yl]oxy]-2-carboxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

(2S,3S,4S,5R,6R)-6-[(2S,3S,4R,5R,6R)-6-[[(3S,8aS,11S,12aR,14bS)-11-carboxy-4,4,8a,11,14b-pentamethyl-14-oxo-2,3,4a,5,6,6a,6b,7,8,9,10,12,12a,14a-tetradecahydro-1H-picen-3-yl]oxy]-2-carboxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 90069406) has the molecular formula C40H58O16 and a molecular weight of 794.89 g/mol. Its IUPAC name is (2S,3S,4S,5R,6R)-6-[(2S,3S,4R,5R,6R)-6-[[(3S,8aS,11S,12aR,14bS)-11-carboxy-4,4,8a,11,14b-pentamethyl-14-oxo-2,3,4a,5,6,6a,6b,7,8,9,10,12,12a,14a-tetradecahydro-1H-picen-3-yl]oxy]-2-carboxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4S,5R,6R)-6-[(2S,3S,4R,5R,6R)-6-[[(3S,8aS,11S,12aR,14bS)-11-carboxy-4,4,8a,11,14b-pentamethyl-14-oxo-2,3,4a,5,6,6a,6b,7,8,9,10,12,12a,14a-tetradecahydro-1H-picen-3-yl]oxy]-2-carboxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
PubChem CID90069406
Molecular FormulaC40H58O16
Molecular Weight794.89 g/mol
Exact Mass794.37
IUPAC Name(2S,3S,4S,5R,6R)-6-[(2S,3S,4R,5R,6R)-6-[[(3S,8aS,11S,12aR,14bS)-11-carboxy-4,4,8a,11,14b-pentamethyl-14-oxo-2,3,4a,5,6,6a,6b,7,8,9,10,12,12a,14a-tetradecahydro-1H-picen-3-yl]oxy]-2-carboxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESCC1(C)C2CCC3C4CC[C@@]5(C)CC[C@](C)(C(=O)O)C[C@H]5C4=CC(=O)C3[C@@]2(C)CC[C@@H]1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O
InChIInChI=1S/C40H58O16/c1-37(2)21-7-6-17-16-8-10-38(3)12-13-39(4,36(51)52)15-19(38)18(16)14-20(41)23(17)40(21,5)11-9-22(37)53-34-28(46)26(44)29(31(56-34)33(49)50)54-35-27(45)24(42)25(43)30(55-35)32(47)48/h14,16-17,19,21-31,34-35,42-46H,6-13,15H2,1-5H3,(H,47,48)(H,49,50)(H,51,52)/t16?,17?,19-,21?,22-,23?,24-,25-,26+,27+,28+,29-,30-,31-,34+,35+,38-,39-,40-/m0/s1
InChIKeyDDFLCVAQYRZXJJ-JMEZKHHVSA-N
XLogP1.47
TPSA267.04 Ų
H-Bond Donors8
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500794.89
LogP ≤ 51.47
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze (2S,3S,4S,5R,6R)-6-[(2S,3S,4R,5R,6R)-6-[[(3S,8aS,11S,12aR,14bS)-11-carboxy-4,4,8a,11,14b-pentamethyl-14-oxo-2,3,4a,5,6,6a,6b,7,8,9,10,12,12a,14a-tetradecahydro-1H-picen-3-yl]oxy]-2-carboxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid with MolForge

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Related Compounds

(2S,3S,4S,5R,6R)-6-[(2S,3S,4R,5R,6R)-6-[[(3S,6bS,8aS,11S,14bS)-11-carboxy-4,4,6b,8a,11,14b-hexamethyl-14-oxo-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,14a-tetradecahydropicen-3-yl]oxy]-2-carboxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 71589677
CID 24838407
CID 24838407
(2S,3S,4S,5R,6S)-6-[(2S,3R,4S,5S,6S)-2-[[(3S,4aS,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-6-carboxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 12889124
(2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5S,6S)-2-[[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-6-carboxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 173420578
(2S,3R,4S,5S,6R)-6-[(2R,3S,4S,5R,6S)-2-[[(3S,4aS,6aR,6bS,8aS,11S,12aS,14aR,14bS)-11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-6-carboxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 162963699
(2S,3R,4S,5S,6R)-6-[(2R,3S,4S,5R,6S)-2-[[(3R,4aS,6aR,6bS,8aS,11S,12aS,14aR,14bS)-11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-6-carboxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 162963704
diazanium;(2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5S,6S)-2-[[(3S,6aR,6bS,8aS,11S,14bS)-11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-6-carboxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 25029716
(2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aS,11S,12aS,14aR,14bS)-11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 102510758
(2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-3,4-dihydroxy-5-[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-methoxycarbonyloxan-2-yl]oxyoxane-2-carboxylic acid
CID 46226470
6-[6-carboxy-2-[(11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl)oxy]-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 13457498
(2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5S,6S)-2-[[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-6-carboxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid;2-hydroxyethyl(trimethyl)azanium
CID 87195463
(2S,4aS,6aS,6bR,12aS)-10-[(2S,4S,5S,6S)-6-carboxy-3-[(2R,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate
CID 140928479

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R,6R)-6-[(2S,3S,4R,5R,6R)-6-[[(3S,8aS,11S,12aR,14bS)-11-carboxy-4,4,8a,11,14b-pentamethyl-14-oxo-2,3,4a,5,6,6a,6b,7,8,9,10,12,12a,14a-tetradecahydro-1H-picen-3-yl]oxy]-2-carboxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?
The IUPAC name of (2S,3S,4S,5R,6R)-6-[(2S,3S,4R,5R,6R)-6-[[(3S,8aS,11S,12aR,14bS)-11-carboxy-4,4,8a,11,14b-pentamethyl-14-oxo-2,3,4a,5,6,6a,6b,7,8,9,10,12,12a,14a-tetradecahydro-1H-picen-3-yl]oxy]-2-carboxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 90069406) is (2S,3S,4S,5R,6R)-6-[(2S,3S,4R,5R,6R)-6-[[(3S,8aS,11S,12aR,14bS)-11-carboxy-4,4,8a,11,14b-pentamethyl-14-oxo-2,3,4a,5,6,6a,6b,7,8,9,10,12,12a,14a-tetradecahydro-1H-picen-3-yl]oxy]-2-carboxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4S,5R,6R)-6-[(2S,3S,4R,5R,6R)-6-[[(3S,8aS,11S,12aR,14bS)-11-carboxy-4,4,8a,11,14b-pentamethyl-14-oxo-2,3,4a,5,6,6a,6b,7,8,9,10,12,12a,14a-tetradecahydro-1H-picen-3-yl]oxy]-2-carboxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?
The canonical SMILES for (2S,3S,4S,5R,6R)-6-[(2S,3S,4R,5R,6R)-6-[[(3S,8aS,11S,12aR,14bS)-11-carboxy-4,4,8a,11,14b-pentamethyl-14-oxo-2,3,4a,5,6,6a,6b,7,8,9,10,12,12a,14a-tetradecahydro-1H-picen-3-yl]oxy]-2-carboxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid is CC1(C)C2CCC3C4CC[C@@]5(C)CC[C@](C)(C(=O)O)C[C@H]5C4=CC(=O)C3[C@@]2(C)CC[C@@H]1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O.
What is the InChIKey of (2S,3S,4S,5R,6R)-6-[(2S,3S,4R,5R,6R)-6-[[(3S,8aS,11S,12aR,14bS)-11-carboxy-4,4,8a,11,14b-pentamethyl-14-oxo-2,3,4a,5,6,6a,6b,7,8,9,10,12,12a,14a-tetradecahydro-1H-picen-3-yl]oxy]-2-carboxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?
The InChIKey is DDFLCVAQYRZXJJ-JMEZKHHVSA-N. The full InChI is InChI=1S/C40H58O16/c1-37(2)21-7-6-17-16-8-10-38(3)12-13-39(4,36(51)52)15-19(38)18(16)14-20(41)23(17)40(21,5)11-9-22(37)53-34-28(46)26(44)29(31(56-34)33(49)50)54-35-27(45)24(42)25(43)30(55-35)32(47)48/h14,16-17,19,21-31,34-35,42-46H,6-13,15H2,1-5H3,(H,47,48)(H,49,50)(H,51,52)/t16?,17?,19-,21?,22-,23?,24-,25-,26+,27+,28+,29-,30-,31-,34+,35+,38-,39-,40-/m0/s1.
What are the key properties of (2S,3S,4S,5R,6R)-6-[(2S,3S,4R,5R,6R)-6-[[(3S,8aS,11S,12aR,14bS)-11-carboxy-4,4,8a,11,14b-pentamethyl-14-oxo-2,3,4a,5,6,6a,6b,7,8,9,10,12,12a,14a-tetradecahydro-1H-picen-3-yl]oxy]-2-carboxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?
(2S,3S,4S,5R,6R)-6-[(2S,3S,4R,5R,6R)-6-[[(3S,8aS,11S,12aR,14bS)-11-carboxy-4,4,8a,11,14b-pentamethyl-14-oxo-2,3,4a,5,6,6a,6b,7,8,9,10,12,12a,14a-tetradecahydro-1H-picen-3-yl]oxy]-2-carboxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 794.89 g/mol, XLogP of 1.47, 7 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5R,6R)-6-[(2S,3S,4R,5R,6R)-6-[[(3S,8aS,11S,12aR,14bS)-11-carboxy-4,4,8a,11,14b-pentamethyl-14-oxo-2,3,4a,5,6,6a,6b,7,8,9,10,12,12a,14a-tetradecahydro-1H-picen-3-yl]oxy]-2-carboxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 90069406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).