(2R,3R,4S,5S,6R)-2-[[(2R,3R,4aR,5R,6aS,6aR,6bR,8aR,10S,12aR,14aR,14bR)-3,10-dihydroxy-4,4,6a,6b,8a,9,9,12a,14b-nonamethyl-5-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-2,3,4a,5,6,6a,7,8,10,11,12,13,14,14a-tetradecahydro-1H-picen-2-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

About (2R,3R,4S,5S,6R)-2-[[(2R,3R,4aR,5R,6aS,6aR,6bR,8aR,10S,12aR,14aR,14bR)-3,10-dihydroxy-4,4,6a,6b,8a,9,9,12a,14b-nonamethyl-5-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-2,3,4a,5,6,6a,7,8,10,11,12,13,14,14a-tetradecahydro-1H-picen-2-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

(2R,3R,4S,5S,6R)-2-[[(2R,3R,4aR,5R,6aS,6aR,6bR,8aR,10S,12aR,14aR,14bR)-3,10-dihydroxy-4,4,6a,6b,8a,9,9,12a,14b-nonamethyl-5-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-2,3,4a,5,6,6a,7,8,10,11,12,13,14,14a-tetradecahydro-1H-picen-2-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 162961978) has the molecular formula C42H72O13 and a molecular weight of 785.03 g/mol. Its IUPAC name is (2R,3R,4S,5S,6R)-2-[[(2R,3R,4aR,5R,6aS,6aR,6bR,8aR,10S,12aR,14aR,14bR)-3,10-dihydroxy-4,4,6a,6b,8a,9,9,12a,14b-nonamethyl-5-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-2,3,4a,5,6,6a,7,8,10,11,12,13,14,14a-tetradecahydro-1H-picen-2-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name	(2R,3R,4S,5S,6R)-2-[[(2R,3R,4aR,5R,6aS,6aR,6bR,8aR,10S,12aR,14aR,14bR)-3,10-dihydroxy-4,4,6a,6b,8a,9,9,12a,14b-nonamethyl-5-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-2,3,4a,5,6,6a,7,8,10,11,12,13,14,14a-tetradecahydro-1H-picen-2-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID	162961978
Molecular Formula	C42H72O13
Molecular Weight	785.03 g/mol
Exact Mass	784.50
IUPAC Name	(2R,3R,4S,5S,6R)-2-[[(2R,3R,4aR,5R,6aS,6aR,6bR,8aR,10S,12aR,14aR,14bR)-3,10-dihydroxy-4,4,6a,6b,8a,9,9,12a,14b-nonamethyl-5-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-2,3,4a,5,6,6a,7,8,10,11,12,13,14,14a-tetradecahydro-1H-picen-2-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES	CC1(C)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C[C@]2(C)[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@]5(C)CC[C@@]4(C)[C@]3(C)C[C@@H](O[C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)[C@@H]12
InChI	InChI=1S/C42H72O13/c1-36(2)32-21(53-34-30(49)27(46)20(44)19-52-34)17-41(8)24(10-11-25-39(41,6)14-15-42(9)37(3,4)26(45)12-13-40(25,42)7)38(32,5)16-22(33(36)51)54-35-31(50)29(48)28(47)23(18-43)55-35/h20-35,43-51H,10-19H2,1-9H3/t20-,21+,22+,23+,24+,25-,26-,27-,28+,29-,30+,31+,32-,33-,34-,35+,38+,39+,40+,41+,42-/m0/s1
InChIKey	AYUWNCUVPBGBNL-ZSYPJKHTSA-N
XLogP	1.84
TPSA	218.99 Å²
H-Bond Donors	9
H-Bond Acceptors	13
Rotatable Bonds	5
Heavy Atoms	55
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	785.03
LogP ≤ 5	1.84
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5S,6R)-2-[[(2R,3R,4aR,5R,6aS,6aR,6bR,8aR,10S,12aR,14aR,14bR)-3,10-dihydroxy-4,4,6a,6b,8a,9,9,12a,14b-nonamethyl-5-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-2,3,4a,5,6,6a,7,8,10,11,12,13,14,14a-tetradecahydro-1H-picen-2-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

The IUPAC name of (2R,3R,4S,5S,6R)-2-[[(2R,3R,4aR,5R,6aS,6aR,6bR,8aR,10S,12aR,14aR,14bR)-3,10-dihydroxy-4,4,6a,6b,8a,9,9,12a,14b-nonamethyl-5-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-2,3,4a,5,6,6a,7,8,10,11,12,13,14,14a-tetradecahydro-1H-picen-2-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 162961978) is (2R,3R,4S,5S,6R)-2-[[(2R,3R,4aR,5R,6aS,6aR,6bR,8aR,10S,12aR,14aR,14bR)-3,10-dihydroxy-4,4,6a,6b,8a,9,9,12a,14b-nonamethyl-5-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-2,3,4a,5,6,6a,7,8,10,11,12,13,14,14a-tetradecahydro-1H-picen-2-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

What is the SMILES notation for (2R,3R,4S,5S,6R)-2-[[(2R,3R,4aR,5R,6aS,6aR,6bR,8aR,10S,12aR,14aR,14bR)-3,10-dihydroxy-4,4,6a,6b,8a,9,9,12a,14b-nonamethyl-5-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-2,3,4a,5,6,6a,7,8,10,11,12,13,14,14a-tetradecahydro-1H-picen-2-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

The canonical SMILES for (2R,3R,4S,5S,6R)-2-[[(2R,3R,4aR,5R,6aS,6aR,6bR,8aR,10S,12aR,14aR,14bR)-3,10-dihydroxy-4,4,6a,6b,8a,9,9,12a,14b-nonamethyl-5-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-2,3,4a,5,6,6a,7,8,10,11,12,13,14,14a-tetradecahydro-1H-picen-2-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol is CC1(C)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C[C@]2(C)[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@]5(C)CC[C@@]4(C)[C@]3(C)C[C@@H](O[C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)[C@@H]12.

What is the InChIKey of (2R,3R,4S,5S,6R)-2-[[(2R,3R,4aR,5R,6aS,6aR,6bR,8aR,10S,12aR,14aR,14bR)-3,10-dihydroxy-4,4,6a,6b,8a,9,9,12a,14b-nonamethyl-5-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-2,3,4a,5,6,6a,7,8,10,11,12,13,14,14a-tetradecahydro-1H-picen-2-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

The InChIKey is AYUWNCUVPBGBNL-ZSYPJKHTSA-N. The full InChI is InChI=1S/C42H72O13/c1-36(2)32-21(53-34-30(49)27(46)20(44)19-52-34)17-41(8)24(10-11-25-39(41,6)14-15-42(9)37(3,4)26(45)12-13-40(25,42)7)38(32,5)16-22(33(36)51)54-35-31(50)29(48)28(47)23(18-43)55-35/h20-35,43-51H,10-19H2,1-9H3/t20-,21+,22+,23+,24+,25-,26-,27-,28+,29-,30+,31+,32-,33-,34-,35+,38+,39+,40+,41+,42-/m0/s1.

What are the key properties of (2R,3R,4S,5S,6R)-2-[[(2R,3R,4aR,5R,6aS,6aR,6bR,8aR,10S,12aR,14aR,14bR)-3,10-dihydroxy-4,4,6a,6b,8a,9,9,12a,14b-nonamethyl-5-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-2,3,4a,5,6,6a,7,8,10,11,12,13,14,14a-tetradecahydro-1H-picen-2-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

Where does this data come from?

All data for (2R,3R,4S,5S,6R)-2-[[(2R,3R,4aR,5R,6aS,6aR,6bR,8aR,10S,12aR,14aR,14bR)-3,10-dihydroxy-4,4,6a,6b,8a,9,9,12a,14b-nonamethyl-5-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-2,3,4a,5,6,6a,7,8,10,11,12,13,14,14a-tetradecahydro-1H-picen-2-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 162961978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).