(2S,3R,4S,5R)-2-[[(1R,3R,6S,8R,11S,12S,14S,15R,16R,17R)-14,17-dihydroxy-16-(hydroxymethyl)-15-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12-trimethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxane-3,4,5-triol

C35H58O10 — CID 11828369

About (2S,3R,4S,5R)-2-[[(1R,3R,6S,8R,11S,12S,14S,15R,16R,17R)-14,17-dihydroxy-16-(hydroxymethyl)-15-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12-trimethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxane-3,4,5-triol

(2S,3R,4S,5R)-2-[[(1R,3R,6S,8R,11S,12S,14S,15R,16R,17R)-14,17-dihydroxy-16-(hydroxymethyl)-15-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12-trimethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxane-3,4,5-triol (PubChem CID 11828369) has the molecular formula C35H58O10 and a molecular weight of 638.84 g/mol. Its IUPAC name is (2S,3R,4S,5R)-2-[[(1R,3R,6S,8R,11S,12S,14S,15R,16R,17R)-14,17-dihydroxy-16-(hydroxymethyl)-15-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12-trimethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2S,3R,4S,5R)-2-[[(1R,3R,6S,8R,11S,12S,14S,15R,16R,17R)-14,17-dihydroxy-16-(hydroxymethyl)-15-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12-trimethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxane-3,4,5-triol
• PubChem CID: 11828369
• Molecular Formula: C35H58O10
• Molecular Weight: 638.84 g/mol
• Exact Mass: 638.40
• IUPAC Name: (2S,3R,4S,5R)-2-[[(1R,3R,6S,8R,11S,12S,14S,15R,16R,17R)-14,17-dihydroxy-16-(hydroxymethyl)-15-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12-trimethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxane-3,4,5-triol
• SMILES: CC(C)(O)[C@H]1CC[C@](C)([C@H]2[C@@H](O)C[C@@]3(C)[C@@H]4CC[C@H]5C(C)(C)[C@@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)CC[C@@]56C[C@@]46C[C@@H](O)[C@]23CO)O1
• InChI: InChI=1S/C35H58O10/c1-29(2)20-7-8-21-31(5)13-18(37)27(32(6)11-9-24(45-32)30(3,4)42)35(31,17-36)22(39)14-34(21)16-33(20,34)12-10-23(29)44-28-26(41)25(40)19(38)15-43-28/h18-28,36-42H,7-17H2,1-6H3/t18-,19+,20-,21-,22+,23-,24+,25-,26+,27+,28-,31-,32+,33+,34-,35+/m0/s1
• InChIKey: NDUOSBHDSRPZMK-QDGOBXOYSA-N
• XLogP: 1.87
• TPSA: 169.30 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.84
LogP ≤ 5	1.87
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 (2S,3R,4S,5R)-2-[[(1R,3R,6S,8R,11S,12S,14S,15R,16R,17R)-14,17-dihydroxy-16-(hydroxymethyl)-15-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12-trimethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxane-3,4,5-triol?

The IUPAC name of (2S,3R,4S,5R)-2-[[(1R,3R,6S,8R,11S,12S,14S,15R,16R,17R)-14,17-dihydroxy-16-(hydroxymethyl)-15-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12-trimethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxane-3,4,5-triol (CID 11828369) is (2S,3R,4S,5R)-2-[[(1R,3R,6S,8R,11S,12S,14S,15R,16R,17R)-14,17-dihydroxy-16-(hydroxymethyl)-15-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12-trimethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxane-3,4,5-triol.

What is the SMILES notation for (2S,3R,4S,5R)-2-[[(1R,3R,6S,8R,11S,12S,14S,15R,16R,17R)-14,17-dihydroxy-16-(hydroxymethyl)-15-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12-trimethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxane-3,4,5-triol?

The canonical SMILES for (2S,3R,4S,5R)-2-[[(1R,3R,6S,8R,11S,12S,14S,15R,16R,17R)-14,17-dihydroxy-16-(hydroxymethyl)-15-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12-trimethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxane-3,4,5-triol is CC(C)(O)[C@H]1CC[C@](C)([C@H]2[C@@H](O)C[C@@]3(C)[C@@H]4CC[C@H]5C(C)(C)[C@@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)CC[C@@]56C[C@@]46C[C@@H](O)[C@]23CO)O1.

What is the InChIKey of (2S,3R,4S,5R)-2-[[(1R,3R,6S,8R,11S,12S,14S,15R,16R,17R)-14,17-dihydroxy-16-(hydroxymethyl)-15-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12-trimethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxane-3,4,5-triol?

The InChIKey is NDUOSBHDSRPZMK-QDGOBXOYSA-N. The full InChI is InChI=1S/C35H58O10/c1-29(2)20-7-8-21-31(5)13-18(37)27(32(6)11-9-24(45-32)30(3,4)42)35(31,17-36)22(39)14-34(21)16-33(20,34)12-10-23(29)44-28-26(41)25(40)19(38)15-43-28/h18-28,36-42H,7-17H2,1-6H3/t18-,19+,20-,21-,22+,23-,24+,25-,26+,27+,28-,31-,32+,33+,34-,35+/m0/s1.

What are the key properties of (2S,3R,4S,5R)-2-[[(1R,3R,6S,8R,11S,12S,14S,15R,16R,17R)-14,17-dihydroxy-16-(hydroxymethyl)-15-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12-trimethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxane-3,4,5-triol?

(2S,3R,4S,5R)-2-[[(1R,3R,6S,8R,11S,12S,14S,15R,16R,17R)-14,17-dihydroxy-16-(hydroxymethyl)-15-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12-trimethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxane-3,4,5-triol has a molecular weight of 638.84 g/mol, XLogP of 1.87, 5 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4S,5R)-2-[[(1R,3R,6S,8R,11S,12S,14S,15R,16R,17R)-14,17-dihydroxy-16-(hydroxymethyl)-15-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12-trimethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxane-3,4,5-triol is sourced from PubChem (CID 11828369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).