(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(1S,2R,3R,5R,7R,10S,11R,14R,15S)-7-hydroxy-2,6,6,10-tetramethyl-15-[(2S,4R,5S)-4,5,6-trihydroxy-6-methylheptan-2-yl]-3-pentacyclo[12.3.1.01,14.02,11.05,10]octadecanyl]oxy]oxane-3,4,5-triol

C36H62O10 — CID 162967751

About (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(1S,2R,3R,5R,7R,10S,11R,14R,15S)-7-hydroxy-2,6,6,10-tetramethyl-15-[(2S,4R,5S)-4,5,6-trihydroxy-6-methylheptan-2-yl]-3-pentacyclo[12.3.1.01,14.02,11.05,10]octadecanyl]oxy]oxane-3,4,5-triol

(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(1S,2R,3R,5R,7R,10S,11R,14R,15S)-7-hydroxy-2,6,6,10-tetramethyl-15-[(2S,4R,5S)-4,5,6-trihydroxy-6-methylheptan-2-yl]-3-pentacyclo[12.3.1.01,14.02,11.05,10]octadecanyl]oxy]oxane-3,4,5-triol (PubChem CID 162967751) has the molecular formula C36H62O10 and a molecular weight of 654.88 g/mol. Its IUPAC name is (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(1S,2R,3R,5R,7R,10S,11R,14R,15S)-7-hydroxy-2,6,6,10-tetramethyl-15-[(2S,4R,5S)-4,5,6-trihydroxy-6-methylheptan-2-yl]-3-pentacyclo[12.3.1.01,14.02,11.05,10]octadecanyl]oxy]oxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(1S,2R,3R,5R,7R,10S,11R,14R,15S)-7-hydroxy-2,6,6,10-tetramethyl-15-[(2S,4R,5S)-4,5,6-trihydroxy-6-methylheptan-2-yl]-3-pentacyclo[12.3.1.01,14.02,11.05,10]octadecanyl]oxy]oxane-3,4,5-triol
• PubChem CID: 162967751
• Molecular Formula: C36H62O10
• Molecular Weight: 654.88 g/mol
• Exact Mass: 654.43
• IUPAC Name: (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(1S,2R,3R,5R,7R,10S,11R,14R,15S)-7-hydroxy-2,6,6,10-tetramethyl-15-[(2S,4R,5S)-4,5,6-trihydroxy-6-methylheptan-2-yl]-3-pentacyclo[12.3.1.01,14.02,11.05,10]octadecanyl]oxy]oxane-3,4,5-triol
• SMILES: C[C@@H](C[C@@H](O)[C@H](O)C(C)(C)O)[C@@H]1CC[C@]23C[C@]12CC[C@@H]1[C@@]2(C)CC[C@@H](O)C(C)(C)[C@@H]2C[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@]13C
• InChI: InChI=1S/C36H62O10/c1-18(14-20(38)29(43)32(4,5)44)19-8-13-36-17-35(19,36)12-9-22-33(6)11-10-24(39)31(2,3)23(33)15-25(34(22,36)7)46-30-28(42)27(41)26(40)21(16-37)45-30/h18-30,37-44H,8-17H2,1-7H3/t18-,19-,20+,21+,22+,23-,24+,25+,26+,27-,28+,29-,30-,33+,34-,35+,36+/m0/s1
• InChIKey: BNLZRGXSUIQLIM-MZQXVUNLSA-N
• XLogP: 2.10
• TPSA: 180.30 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.88
LogP ≤ 5	2.10
H-Bond Donors ≤ 5	8
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,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(1S,2R,3R,5R,7R,10S,11R,14R,15S)-7-hydroxy-2,6,6,10-tetramethyl-15-[(2S,4R,5S)-4,5,6-trihydroxy-6-methylheptan-2-yl]-3-pentacyclo[12.3.1.01,14.02,11.05,10]octadecanyl]oxy]oxane-3,4,5-triol?

The IUPAC name of (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(1S,2R,3R,5R,7R,10S,11R,14R,15S)-7-hydroxy-2,6,6,10-tetramethyl-15-[(2S,4R,5S)-4,5,6-trihydroxy-6-methylheptan-2-yl]-3-pentacyclo[12.3.1.01,14.02,11.05,10]octadecanyl]oxy]oxane-3,4,5-triol (CID 162967751) is (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(1S,2R,3R,5R,7R,10S,11R,14R,15S)-7-hydroxy-2,6,6,10-tetramethyl-15-[(2S,4R,5S)-4,5,6-trihydroxy-6-methylheptan-2-yl]-3-pentacyclo[12.3.1.01,14.02,11.05,10]octadecanyl]oxy]oxane-3,4,5-triol.

What is the SMILES notation for (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(1S,2R,3R,5R,7R,10S,11R,14R,15S)-7-hydroxy-2,6,6,10-tetramethyl-15-[(2S,4R,5S)-4,5,6-trihydroxy-6-methylheptan-2-yl]-3-pentacyclo[12.3.1.01,14.02,11.05,10]octadecanyl]oxy]oxane-3,4,5-triol?

The canonical SMILES for (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(1S,2R,3R,5R,7R,10S,11R,14R,15S)-7-hydroxy-2,6,6,10-tetramethyl-15-[(2S,4R,5S)-4,5,6-trihydroxy-6-methylheptan-2-yl]-3-pentacyclo[12.3.1.01,14.02,11.05,10]octadecanyl]oxy]oxane-3,4,5-triol is C[C@@H](C[C@@H](O)[C@H](O)C(C)(C)O)[C@@H]1CC[C@]23C[C@]12CC[C@@H]1[C@@]2(C)CC[C@@H](O)C(C)(C)[C@@H]2C[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@]13C.

What is the InChIKey of (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(1S,2R,3R,5R,7R,10S,11R,14R,15S)-7-hydroxy-2,6,6,10-tetramethyl-15-[(2S,4R,5S)-4,5,6-trihydroxy-6-methylheptan-2-yl]-3-pentacyclo[12.3.1.01,14.02,11.05,10]octadecanyl]oxy]oxane-3,4,5-triol?

The InChIKey is BNLZRGXSUIQLIM-MZQXVUNLSA-N. The full InChI is InChI=1S/C36H62O10/c1-18(14-20(38)29(43)32(4,5)44)19-8-13-36-17-35(19,36)12-9-22-33(6)11-10-24(39)31(2,3)23(33)15-25(34(22,36)7)46-30-28(42)27(41)26(40)21(16-37)45-30/h18-30,37-44H,8-17H2,1-7H3/t18-,19-,20+,21+,22+,23-,24+,25+,26+,27-,28+,29-,30-,33+,34-,35+,36+/m0/s1.

What are the key properties of (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(1S,2R,3R,5R,7R,10S,11R,14R,15S)-7-hydroxy-2,6,6,10-tetramethyl-15-[(2S,4R,5S)-4,5,6-trihydroxy-6-methylheptan-2-yl]-3-pentacyclo[12.3.1.01,14.02,11.05,10]octadecanyl]oxy]oxane-3,4,5-triol?

(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(1S,2R,3R,5R,7R,10S,11R,14R,15S)-7-hydroxy-2,6,6,10-tetramethyl-15-[(2S,4R,5S)-4,5,6-trihydroxy-6-methylheptan-2-yl]-3-pentacyclo[12.3.1.01,14.02,11.05,10]octadecanyl]oxy]oxane-3,4,5-triol has a molecular weight of 654.88 g/mol, XLogP of 2.10, 8 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(1S,2R,3R,5R,7R,10S,11R,14R,15S)-7-hydroxy-2,6,6,10-tetramethyl-15-[(2S,4R,5S)-4,5,6-trihydroxy-6-methylheptan-2-yl]-3-pentacyclo[12.3.1.01,14.02,11.05,10]octadecanyl]oxy]oxane-3,4,5-triol is sourced from PubChem (CID 162967751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).