(2R,3R,4S,5S,6R)-2-[(1R,2S,2'R,4aR,7R,8S,10aR,10bR)-7-hydroxy-1-(hydroxymethyl)-2'-[(2R)-1-hydroxypropan-2-yl]-1,4a,10a,10b-tetramethylspiro[3,4,4b,5,6,6a,7,9,10,11,12,12a-dodecahydro-2H-chrysene-8,5'-oxane]-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

C36H62O10 — CID 10394541

About (2R,3R,4S,5S,6R)-2-[(1R,2S,2'R,4aR,7R,8S,10aR,10bR)-7-hydroxy-1-(hydroxymethyl)-2'-[(2R)-1-hydroxypropan-2-yl]-1,4a,10a,10b-tetramethylspiro[3,4,4b,5,6,6a,7,9,10,11,12,12a-dodecahydro-2H-chrysene-8,5'-oxane]-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

(2R,3R,4S,5S,6R)-2-[(1R,2S,2'R,4aR,7R,8S,10aR,10bR)-7-hydroxy-1-(hydroxymethyl)-2'-[(2R)-1-hydroxypropan-2-yl]-1,4a,10a,10b-tetramethylspiro[3,4,4b,5,6,6a,7,9,10,11,12,12a-dodecahydro-2H-chrysene-8,5'-oxane]-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 10394541) has the molecular formula C36H62O10 and a molecular weight of 654.88 g/mol. Its IUPAC name is (2R,3R,4S,5S,6R)-2-[(1R,2S,2'R,4aR,7R,8S,10aR,10bR)-7-hydroxy-1-(hydroxymethyl)-2'-[(2R)-1-hydroxypropan-2-yl]-1,4a,10a,10b-tetramethylspiro[3,4,4b,5,6,6a,7,9,10,11,12,12a-dodecahydro-2H-chrysene-8,5'-oxane]-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2R,3R,4S,5S,6R)-2-[(1R,2S,2'R,4aR,7R,8S,10aR,10bR)-7-hydroxy-1-(hydroxymethyl)-2'-[(2R)-1-hydroxypropan-2-yl]-1,4a,10a,10b-tetramethylspiro[3,4,4b,5,6,6a,7,9,10,11,12,12a-dodecahydro-2H-chrysene-8,5'-oxane]-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• PubChem CID: 10394541
• Molecular Formula: C36H62O10
• Molecular Weight: 654.88 g/mol
• Exact Mass: 654.43
• IUPAC Name: (2R,3R,4S,5S,6R)-2-[(1R,2S,2'R,4aR,7R,8S,10aR,10bR)-7-hydroxy-1-(hydroxymethyl)-2'-[(2R)-1-hydroxypropan-2-yl]-1,4a,10a,10b-tetramethylspiro[3,4,4b,5,6,6a,7,9,10,11,12,12a-dodecahydro-2H-chrysene-8,5'-oxane]-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES: C[C@H](CO)[C@H]1CC[C@@]2(CC[C@]3(C)C(CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@](C)(CO)C5CC[C@]43C)[C@H]2O)CO1
• InChI: InChI=1S/C36H62O10/c1-20(16-37)22-8-13-36(19-44-22)15-14-34(4)21(30(36)43)6-7-25-32(2)11-10-26(33(3,18-39)24(32)9-12-35(25,34)5)46-31-29(42)28(41)27(40)23(17-38)45-31/h20-31,37-43H,6-19H2,1-5H3/t20-,21?,22-,23-,24?,25?,26+,27-,28+,29-,30-,31+,32+,33+,34-,35-,36-/m1/s1
• InChIKey: KWMXYFJJTKYXNI-NBMMOBOTSA-N
• XLogP: 2.37
• TPSA: 169.30 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.88
LogP ≤ 5	2.37
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5S,6R)-2-[(1R,2S,2'R,4aR,7R,8S,10aR,10bR)-7-hydroxy-1-(hydroxymethyl)-2'-[(2R)-1-hydroxypropan-2-yl]-1,4a,10a,10b-tetramethylspiro[3,4,4b,5,6,6a,7,9,10,11,12,12a-dodecahydro-2H-chrysene-8,5'-oxane]-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

The IUPAC name of (2R,3R,4S,5S,6R)-2-[(1R,2S,2'R,4aR,7R,8S,10aR,10bR)-7-hydroxy-1-(hydroxymethyl)-2'-[(2R)-1-hydroxypropan-2-yl]-1,4a,10a,10b-tetramethylspiro[3,4,4b,5,6,6a,7,9,10,11,12,12a-dodecahydro-2H-chrysene-8,5'-oxane]-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (CID 10394541) is (2R,3R,4S,5S,6R)-2-[(1R,2S,2'R,4aR,7R,8S,10aR,10bR)-7-hydroxy-1-(hydroxymethyl)-2'-[(2R)-1-hydroxypropan-2-yl]-1,4a,10a,10b-tetramethylspiro[3,4,4b,5,6,6a,7,9,10,11,12,12a-dodecahydro-2H-chrysene-8,5'-oxane]-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

What is the SMILES notation for (2R,3R,4S,5S,6R)-2-[(1R,2S,2'R,4aR,7R,8S,10aR,10bR)-7-hydroxy-1-(hydroxymethyl)-2'-[(2R)-1-hydroxypropan-2-yl]-1,4a,10a,10b-tetramethylspiro[3,4,4b,5,6,6a,7,9,10,11,12,12a-dodecahydro-2H-chrysene-8,5'-oxane]-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

The canonical SMILES for (2R,3R,4S,5S,6R)-2-[(1R,2S,2'R,4aR,7R,8S,10aR,10bR)-7-hydroxy-1-(hydroxymethyl)-2'-[(2R)-1-hydroxypropan-2-yl]-1,4a,10a,10b-tetramethylspiro[3,4,4b,5,6,6a,7,9,10,11,12,12a-dodecahydro-2H-chrysene-8,5'-oxane]-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is C[C@H](CO)[C@H]1CC[C@@]2(CC[C@]3(C)C(CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@](C)(CO)C5CC[C@]43C)[C@H]2O)CO1.

What is the InChIKey of (2R,3R,4S,5S,6R)-2-[(1R,2S,2'R,4aR,7R,8S,10aR,10bR)-7-hydroxy-1-(hydroxymethyl)-2'-[(2R)-1-hydroxypropan-2-yl]-1,4a,10a,10b-tetramethylspiro[3,4,4b,5,6,6a,7,9,10,11,12,12a-dodecahydro-2H-chrysene-8,5'-oxane]-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

The InChIKey is KWMXYFJJTKYXNI-NBMMOBOTSA-N. The full InChI is InChI=1S/C36H62O10/c1-20(16-37)22-8-13-36(19-44-22)15-14-34(4)21(30(36)43)6-7-25-32(2)11-10-26(33(3,18-39)24(32)9-12-35(25,34)5)46-31-29(42)28(41)27(40)23(17-38)45-31/h20-31,37-43H,6-19H2,1-5H3/t20-,21?,22-,23-,24?,25?,26+,27-,28+,29-,30-,31+,32+,33+,34-,35-,36-/m1/s1.

What are the key properties of (2R,3R,4S,5S,6R)-2-[(1R,2S,2'R,4aR,7R,8S,10aR,10bR)-7-hydroxy-1-(hydroxymethyl)-2'-[(2R)-1-hydroxypropan-2-yl]-1,4a,10a,10b-tetramethylspiro[3,4,4b,5,6,6a,7,9,10,11,12,12a-dodecahydro-2H-chrysene-8,5'-oxane]-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

(2R,3R,4S,5S,6R)-2-[(1R,2S,2'R,4aR,7R,8S,10aR,10bR)-7-hydroxy-1-(hydroxymethyl)-2'-[(2R)-1-hydroxypropan-2-yl]-1,4a,10a,10b-tetramethylspiro[3,4,4b,5,6,6a,7,9,10,11,12,12a-dodecahydro-2H-chrysene-8,5'-oxane]-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 654.88 g/mol, XLogP of 2.37, 6 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4S,5S,6R)-2-[(1R,2S,2'R,4aR,7R,8S,10aR,10bR)-7-hydroxy-1-(hydroxymethyl)-2'-[(2R)-1-hydroxypropan-2-yl]-1,4a,10a,10b-tetramethylspiro[3,4,4b,5,6,6a,7,9,10,11,12,12a-dodecahydro-2H-chrysene-8,5'-oxane]-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 10394541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).