(2R,3R,4S,5S,6R)-2-[[(1S,3R,6S,8R,10S,11S,12S,14S,15R,16R)-10,14-dihydroxy-7,7,12,16-tetramethyl-15-[(2R,5R,6S)-5,6,7-trihydroxy-6-methylheptan-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

C36H62O11 — CID 162996998

About (2R,3R,4S,5S,6R)-2-[[(1S,3R,6S,8R,10S,11S,12S,14S,15R,16R)-10,14-dihydroxy-7,7,12,16-tetramethyl-15-[(2R,5R,6S)-5,6,7-trihydroxy-6-methylheptan-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

(2R,3R,4S,5S,6R)-2-[[(1S,3R,6S,8R,10S,11S,12S,14S,15R,16R)-10,14-dihydroxy-7,7,12,16-tetramethyl-15-[(2R,5R,6S)-5,6,7-trihydroxy-6-methylheptan-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 162996998) has the molecular formula C36H62O11 and a molecular weight of 670.88 g/mol. Its IUPAC name is (2R,3R,4S,5S,6R)-2-[[(1S,3R,6S,8R,10S,11S,12S,14S,15R,16R)-10,14-dihydroxy-7,7,12,16-tetramethyl-15-[(2R,5R,6S)-5,6,7-trihydroxy-6-methylheptan-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2R,3R,4S,5S,6R)-2-[[(1S,3R,6S,8R,10S,11S,12S,14S,15R,16R)-10,14-dihydroxy-7,7,12,16-tetramethyl-15-[(2R,5R,6S)-5,6,7-trihydroxy-6-methylheptan-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• PubChem CID: 162996998
• Molecular Formula: C36H62O11
• Molecular Weight: 670.88 g/mol
• Exact Mass: 670.43
• IUPAC Name: (2R,3R,4S,5S,6R)-2-[[(1S,3R,6S,8R,10S,11S,12S,14S,15R,16R)-10,14-dihydroxy-7,7,12,16-tetramethyl-15-[(2R,5R,6S)-5,6,7-trihydroxy-6-methylheptan-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES: C[C@H](CC[C@@H](O)[C@@](C)(O)CO)[C@H]1[C@@H](O)C[C@@]2(C)[C@@H]3[C@@H](O)C[C@H]4C(C)(C)[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)CC[C@@]45C[C@@]35CC[C@]12C
• InChI: InChI=1S/C36H62O11/c1-18(7-8-23(41)34(6,45)17-38)25-20(40)14-33(5)29-19(39)13-22-31(2,3)24(47-30-28(44)27(43)26(42)21(15-37)46-30)9-10-35(22)16-36(29,35)12-11-32(25,33)4/h18-30,37-45H,7-17H2,1-6H3/t18-,19+,20+,21-,22+,23-,24+,25+,26-,27+,28-,29+,30+,32-,33+,34+,35-,36+/m1/s1
• InChIKey: PQMDZXOZFXZRLE-WQCSCSKNSA-N
• XLogP: 1.07
• TPSA: 200.53 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	670.88
LogP ≤ 5	1.07
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	11

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-[[(1S,3R,6S,8R,10S,11S,12S,14S,15R,16R)-10,14-dihydroxy-7,7,12,16-tetramethyl-15-[(2R,5R,6S)-5,6,7-trihydroxy-6-methylheptan-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

The IUPAC name of (2R,3R,4S,5S,6R)-2-[[(1S,3R,6S,8R,10S,11S,12S,14S,15R,16R)-10,14-dihydroxy-7,7,12,16-tetramethyl-15-[(2R,5R,6S)-5,6,7-trihydroxy-6-methylheptan-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 162996998) is (2R,3R,4S,5S,6R)-2-[[(1S,3R,6S,8R,10S,11S,12S,14S,15R,16R)-10,14-dihydroxy-7,7,12,16-tetramethyl-15-[(2R,5R,6S)-5,6,7-trihydroxy-6-methylheptan-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

What is the SMILES notation for (2R,3R,4S,5S,6R)-2-[[(1S,3R,6S,8R,10S,11S,12S,14S,15R,16R)-10,14-dihydroxy-7,7,12,16-tetramethyl-15-[(2R,5R,6S)-5,6,7-trihydroxy-6-methylheptan-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

The canonical SMILES for (2R,3R,4S,5S,6R)-2-[[(1S,3R,6S,8R,10S,11S,12S,14S,15R,16R)-10,14-dihydroxy-7,7,12,16-tetramethyl-15-[(2R,5R,6S)-5,6,7-trihydroxy-6-methylheptan-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol is C[C@H](CC[C@@H](O)[C@@](C)(O)CO)[C@H]1[C@@H](O)C[C@@]2(C)[C@@H]3[C@@H](O)C[C@H]4C(C)(C)[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)CC[C@@]45C[C@@]35CC[C@]12C.

What is the InChIKey of (2R,3R,4S,5S,6R)-2-[[(1S,3R,6S,8R,10S,11S,12S,14S,15R,16R)-10,14-dihydroxy-7,7,12,16-tetramethyl-15-[(2R,5R,6S)-5,6,7-trihydroxy-6-methylheptan-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

The InChIKey is PQMDZXOZFXZRLE-WQCSCSKNSA-N. The full InChI is InChI=1S/C36H62O11/c1-18(7-8-23(41)34(6,45)17-38)25-20(40)14-33(5)29-19(39)13-22-31(2,3)24(47-30-28(44)27(43)26(42)21(15-37)46-30)9-10-35(22)16-36(29,35)12-11-32(25,33)4/h18-30,37-45H,7-17H2,1-6H3/t18-,19+,20+,21-,22+,23-,24+,25+,26-,27+,28-,29+,30+,32-,33+,34+,35-,36+/m1/s1.

What are the key properties of (2R,3R,4S,5S,6R)-2-[[(1S,3R,6S,8R,10S,11S,12S,14S,15R,16R)-10,14-dihydroxy-7,7,12,16-tetramethyl-15-[(2R,5R,6S)-5,6,7-trihydroxy-6-methylheptan-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

(2R,3R,4S,5S,6R)-2-[[(1S,3R,6S,8R,10S,11S,12S,14S,15R,16R)-10,14-dihydroxy-7,7,12,16-tetramethyl-15-[(2R,5R,6S)-5,6,7-trihydroxy-6-methylheptan-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 670.88 g/mol, XLogP of 1.07, 9 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4S,5S,6R)-2-[[(1S,3R,6S,8R,10S,11S,12S,14S,15R,16R)-10,14-dihydroxy-7,7,12,16-tetramethyl-15-[(2R,5R,6S)-5,6,7-trihydroxy-6-methylheptan-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 162996998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).