(2S,3R,5R)-2-[[(1S,3R,8R,9S,11S,12S,14S,15R,16R)-9,14-dihydroxy-15-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxane-3,4,5-triol

C35H58O9 — CID 118696045

About (2S,3R,5R)-2-[[(1S,3R,8R,9S,11S,12S,14S,15R,16R)-9,14-dihydroxy-15-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxane-3,4,5-triol

(2S,3R,5R)-2-[[(1S,3R,8R,9S,11S,12S,14S,15R,16R)-9,14-dihydroxy-15-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxane-3,4,5-triol (PubChem CID 118696045) has the molecular formula C35H58O9 and a molecular weight of 622.84 g/mol. Its IUPAC name is (2S,3R,5R)-2-[[(1S,3R,8R,9S,11S,12S,14S,15R,16R)-9,14-dihydroxy-15-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2S,3R,5R)-2-[[(1S,3R,8R,9S,11S,12S,14S,15R,16R)-9,14-dihydroxy-15-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxane-3,4,5-triol
• PubChem CID: 118696045
• Molecular Formula: C35H58O9
• Molecular Weight: 622.84 g/mol
• Exact Mass: 622.41
• IUPAC Name: (2S,3R,5R)-2-[[(1S,3R,8R,9S,11S,12S,14S,15R,16R)-9,14-dihydroxy-15-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxane-3,4,5-triol
• SMILES: CC(C)(O)C1CCC(C)([C@H]2[C@@H](O)C[C@@]3(C)[C@@H]4C[C@H](O)[C@H]5C(C)(C)C(O[C@@H]6OC[C@@H](O)C(O)[C@H]6O)CC[C@@]56C[C@@]46CC[C@]23C)O1
• InChI: InChI=1S/C35H58O9/c1-29(2)22(43-28-25(40)24(39)20(38)16-42-28)9-11-35-17-34(35)13-12-31(5)27(33(7)10-8-23(44-33)30(3,4)41)19(37)15-32(31,6)21(34)14-18(36)26(29)35/h18-28,36-41H,8-17H2,1-7H3/t18-,19-,20+,21-,22?,23?,24?,25+,26-,27-,28-,31+,32-,33?,34-,35+/m0/s1
• InChIKey: VXHVFDQYSSFKAR-WGSUMVCBSA-N
• XLogP: 2.90
• TPSA: 149.07 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.84
LogP ≤ 5	2.90
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3R,5R)-2-[[(1S,3R,8R,9S,11S,12S,14S,15R,16R)-9,14-dihydroxy-15-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxane-3,4,5-triol?

The IUPAC name of (2S,3R,5R)-2-[[(1S,3R,8R,9S,11S,12S,14S,15R,16R)-9,14-dihydroxy-15-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxane-3,4,5-triol (CID 118696045) is (2S,3R,5R)-2-[[(1S,3R,8R,9S,11S,12S,14S,15R,16R)-9,14-dihydroxy-15-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-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,5R)-2-[[(1S,3R,8R,9S,11S,12S,14S,15R,16R)-9,14-dihydroxy-15-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxane-3,4,5-triol?

The canonical SMILES for (2S,3R,5R)-2-[[(1S,3R,8R,9S,11S,12S,14S,15R,16R)-9,14-dihydroxy-15-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxane-3,4,5-triol is CC(C)(O)C1CCC(C)([C@H]2[C@@H](O)C[C@@]3(C)[C@@H]4C[C@H](O)[C@H]5C(C)(C)C(O[C@@H]6OC[C@@H](O)C(O)[C@H]6O)CC[C@@]56C[C@@]46CC[C@]23C)O1.

What is the InChIKey of (2S,3R,5R)-2-[[(1S,3R,8R,9S,11S,12S,14S,15R,16R)-9,14-dihydroxy-15-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxane-3,4,5-triol?

The InChIKey is VXHVFDQYSSFKAR-WGSUMVCBSA-N. The full InChI is InChI=1S/C35H58O9/c1-29(2)22(43-28-25(40)24(39)20(38)16-42-28)9-11-35-17-34(35)13-12-31(5)27(33(7)10-8-23(44-33)30(3,4)41)19(37)15-32(31,6)21(34)14-18(36)26(29)35/h18-28,36-41H,8-17H2,1-7H3/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,5R)-2-[[(1S,3R,8R,9S,11S,12S,14S,15R,16R)-9,14-dihydroxy-15-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxane-3,4,5-triol?

(2S,3R,5R)-2-[[(1S,3R,8R,9S,11S,12S,14S,15R,16R)-9,14-dihydroxy-15-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxane-3,4,5-triol has a molecular weight of 622.84 g/mol, XLogP of 2.90, 4 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,5R)-2-[[(1S,3R,8R,9S,11S,12S,14S,15R,16R)-9,14-dihydroxy-15-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxane-3,4,5-triol is sourced from PubChem (CID 118696045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).