(2S,3R,4S,5R)-2-[(2R,3S,4R,5R,6R)-6-[[(1R,3aR,5aS,5bR,7aS,9S,11aR,11bR,13aR,13bS)-3a,5a,5b,8,8,11a,13a-heptamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl]oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol — IUPAC name, SMILES, InChIKey & properties

About (2S,3R,4S,5R)-2-[(2R,3S,4R,5R,6R)-6-[[(1R,3aR,5aS,5bR,7aS,9S,11aR,11bR,13aR,13bS)-3a,5a,5b,8,8,11a,13a-heptamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl]oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol

(2S,3R,4S,5R)-2-[(2R,3S,4R,5R,6R)-6-[[(1R,3aR,5aS,5bR,7aS,9S,11aR,11bR,13aR,13bS)-3a,5a,5b,8,8,11a,13a-heptamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl]oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol (PubChem CID 162907519) has the molecular formula C42H70O10 and a molecular weight of 735.01 g/mol. Its IUPAC name is (2S,3R,4S,5R)-2-[(2R,3S,4R,5R,6R)-6-[[(1R,3aR,5aS,5bR,7aS,9S,11aR,11bR,13aR,13bS)-3a,5a,5b,8,8,11a,13a-heptamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl]oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol.

Molecular Properties

Compound Name	(2S,3R,4S,5R)-2-[(2R,3S,4R,5R,6R)-6-[[(1R,3aR,5aS,5bR,7aS,9S,11aR,11bR,13aR,13bS)-3a,5a,5b,8,8,11a,13a-heptamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl]oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol
PubChem CID	162907519
Molecular Formula	C42H70O10
Molecular Weight	735.01 g/mol
Exact Mass	734.50
IUPAC Name	(2S,3R,4S,5R)-2-[(2R,3S,4R,5R,6R)-6-[[(1R,3aR,5aS,5bR,7aS,9S,11aR,11bR,13aR,13bS)-3a,5a,5b,8,8,11a,13a-heptamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl]oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol
SMILES	C=C(C)[C@@H]1CC[C@]2(C)CC[C@@]3(C)[C@]4(C)CC[C@@H]5C(C)(C)[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]12
InChI	InChI=1S/C42H70O10/c1-22(2)23-10-14-38(5)18-19-42(9)40(7)16-11-26-37(3,4)28(13-15-39(26,6)27(40)12-17-41(42,8)34(23)38)51-36-32(48)30(46)33(25(20-43)50-36)52-35-31(47)29(45)24(44)21-49-35/h23-36,43-48H,1,10-21H2,2-9H3/t23-,24+,25+,26+,27+,28-,29-,30+,31+,32+,33+,34-,35-,36-,38+,39-,40+,41+,42-/m0/s1
InChIKey	LNPWCBPVYQFSHY-CUMCZFTESA-N
XLogP	4.70
TPSA	158.30 Å²
H-Bond Donors	6
H-Bond Acceptors	10
Rotatable Bonds	6
Heavy Atoms	52
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	735.01
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5R)-2-[(2R,3S,4R,5R,6R)-6-[[(1R,3aR,5aS,5bR,7aS,9S,11aR,11bR,13aR,13bS)-3a,5a,5b,8,8,11a,13a-heptamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl]oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol?

The IUPAC name of (2S,3R,4S,5R)-2-[(2R,3S,4R,5R,6R)-6-[[(1R,3aR,5aS,5bR,7aS,9S,11aR,11bR,13aR,13bS)-3a,5a,5b,8,8,11a,13a-heptamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl]oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol (CID 162907519) is (2S,3R,4S,5R)-2-[(2R,3S,4R,5R,6R)-6-[[(1R,3aR,5aS,5bR,7aS,9S,11aR,11bR,13aR,13bS)-3a,5a,5b,8,8,11a,13a-heptamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl]oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol.

What is the SMILES notation for (2S,3R,4S,5R)-2-[(2R,3S,4R,5R,6R)-6-[[(1R,3aR,5aS,5bR,7aS,9S,11aR,11bR,13aR,13bS)-3a,5a,5b,8,8,11a,13a-heptamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl]oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol?

The canonical SMILES for (2S,3R,4S,5R)-2-[(2R,3S,4R,5R,6R)-6-[[(1R,3aR,5aS,5bR,7aS,9S,11aR,11bR,13aR,13bS)-3a,5a,5b,8,8,11a,13a-heptamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl]oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol is C=C(C)[C@@H]1CC[C@]2(C)CC[C@@]3(C)[C@]4(C)CC[C@@H]5C(C)(C)[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]12.

What is the InChIKey of (2S,3R,4S,5R)-2-[(2R,3S,4R,5R,6R)-6-[[(1R,3aR,5aS,5bR,7aS,9S,11aR,11bR,13aR,13bS)-3a,5a,5b,8,8,11a,13a-heptamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl]oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol?

The InChIKey is LNPWCBPVYQFSHY-CUMCZFTESA-N. The full InChI is InChI=1S/C42H70O10/c1-22(2)23-10-14-38(5)18-19-42(9)40(7)16-11-26-37(3,4)28(13-15-39(26,6)27(40)12-17-41(42,8)34(23)38)51-36-32(48)30(46)33(25(20-43)50-36)52-35-31(47)29(45)24(44)21-49-35/h23-36,43-48H,1,10-21H2,2-9H3/t23-,24+,25+,26+,27+,28-,29-,30+,31+,32+,33+,34-,35-,36-,38+,39-,40+,41+,42-/m0/s1.

What are the key properties of (2S,3R,4S,5R)-2-[(2R,3S,4R,5R,6R)-6-[[(1R,3aR,5aS,5bR,7aS,9S,11aR,11bR,13aR,13bS)-3a,5a,5b,8,8,11a,13a-heptamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl]oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol?

Where does this data come from?

All data for (2S,3R,4S,5R)-2-[(2R,3S,4R,5R,6R)-6-[[(1R,3aR,5aS,5bR,7aS,9S,11aR,11bR,13aR,13bS)-3a,5a,5b,8,8,11a,13a-heptamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl]oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol is sourced from PubChem (CID 162907519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).