(2S,3R,4R,5R,6S)-2-[(3R,4S,6S)-4-[(4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[[(1R,4R,9R,10R)-5,9-dimethyl-14-methylidene-13-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]oxy]-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol

C37H60O13 — CID 134180332

About (2S,3R,4R,5R,6S)-2-[(3R,4S,6S)-4-[(4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[[(1R,4R,9R,10R)-5,9-dimethyl-14-methylidene-13-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]oxy]-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol

(2S,3R,4R,5R,6S)-2-[(3R,4S,6S)-4-[(4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[[(1R,4R,9R,10R)-5,9-dimethyl-14-methylidene-13-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]oxy]-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol (PubChem CID 134180332) has the molecular formula C37H60O13 and a molecular weight of 712.87 g/mol. Its IUPAC name is (2S,3R,4R,5R,6S)-2-[(3R,4S,6S)-4-[(4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[[(1R,4R,9R,10R)-5,9-dimethyl-14-methylidene-13-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]oxy]-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2S,3R,4R,5R,6S)-2-[(3R,4S,6S)-4-[(4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[[(1R,4R,9R,10R)-5,9-dimethyl-14-methylidene-13-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]oxy]-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
• PubChem CID: 134180332
• Molecular Formula: C37H60O13
• Molecular Weight: 712.87 g/mol
• Exact Mass: 712.40
• IUPAC Name: (2S,3R,4R,5R,6S)-2-[(3R,4S,6S)-4-[(4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[[(1R,4R,9R,10R)-5,9-dimethyl-14-methylidene-13-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]oxy]-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
• SMILES: C=C1C[C@@]23CC[C@@H]4C(C)CCC[C@@]4(C)[C@@H]2CCC1(OC1O[C@H](CO)C[C@H](OC2C[C@@H](O)[C@H](O)[C@@H](CO)O2)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)C3
• InChI: InChI=1S/C37H60O13/c1-18-6-5-9-35(4)22(18)7-10-36-14-19(2)37(17-36,11-8-26(35)36)50-34-32(49-33-31(44)30(43)28(41)20(3)45-33)24(12-21(15-38)46-34)47-27-13-23(40)29(42)25(16-39)48-27/h18,20-34,38-44H,2,5-17H2,1,3-4H3/t18?,20-,21-,22+,23+,24-,25+,26-,27?,28-,29-,30+,31+,32+,33-,34?,35+,36+,37?/m0/s1
• InChIKey: JPTIPHQBDSYHQV-QMJJFSQYSA-N
• XLogP: 1.26
• TPSA: 196.99 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	712.87
LogP ≤ 5	1.26
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5R,6S)-2-[(3R,4S,6S)-4-[(4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[[(1R,4R,9R,10R)-5,9-dimethyl-14-methylidene-13-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]oxy]-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol?

The IUPAC name of (2S,3R,4R,5R,6S)-2-[(3R,4S,6S)-4-[(4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[[(1R,4R,9R,10R)-5,9-dimethyl-14-methylidene-13-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]oxy]-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol (CID 134180332) is (2S,3R,4R,5R,6S)-2-[(3R,4S,6S)-4-[(4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[[(1R,4R,9R,10R)-5,9-dimethyl-14-methylidene-13-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]oxy]-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol.

What is the SMILES notation for (2S,3R,4R,5R,6S)-2-[(3R,4S,6S)-4-[(4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[[(1R,4R,9R,10R)-5,9-dimethyl-14-methylidene-13-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]oxy]-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol?

The canonical SMILES for (2S,3R,4R,5R,6S)-2-[(3R,4S,6S)-4-[(4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[[(1R,4R,9R,10R)-5,9-dimethyl-14-methylidene-13-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]oxy]-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol is C=C1C[C@@]23CC[C@@H]4C(C)CCC[C@@]4(C)[C@@H]2CCC1(OC1O[C@H](CO)C[C@H](OC2C[C@@H](O)[C@H](O)[C@@H](CO)O2)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)C3.

What is the InChIKey of (2S,3R,4R,5R,6S)-2-[(3R,4S,6S)-4-[(4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[[(1R,4R,9R,10R)-5,9-dimethyl-14-methylidene-13-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]oxy]-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol?

The InChIKey is JPTIPHQBDSYHQV-QMJJFSQYSA-N. The full InChI is InChI=1S/C37H60O13/c1-18-6-5-9-35(4)22(18)7-10-36-14-19(2)37(17-36,11-8-26(35)36)50-34-32(49-33-31(44)30(43)28(41)20(3)45-33)24(12-21(15-38)46-34)47-27-13-23(40)29(42)25(16-39)48-27/h18,20-34,38-44H,2,5-17H2,1,3-4H3/t18?,20-,21-,22+,23+,24-,25+,26-,27?,28-,29-,30+,31+,32+,33-,34?,35+,36+,37?/m0/s1.

What are the key properties of (2S,3R,4R,5R,6S)-2-[(3R,4S,6S)-4-[(4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[[(1R,4R,9R,10R)-5,9-dimethyl-14-methylidene-13-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]oxy]-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol?

(2S,3R,4R,5R,6S)-2-[(3R,4S,6S)-4-[(4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[[(1R,4R,9R,10R)-5,9-dimethyl-14-methylidene-13-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]oxy]-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol has a molecular weight of 712.87 g/mol, XLogP of 1.26, 8 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4R,5R,6S)-2-[(3R,4S,6S)-4-[(4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[[(1R,4R,9R,10R)-5,9-dimethyl-14-methylidene-13-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]oxy]-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol is sourced from PubChem (CID 134180332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).