(2R,3R,4R,5R,6S)-2-[[(1S,3S,4S,6S,10S,11S,12S,16R)-4,10-dihydroxy-15-[(2R,5S)-5-hydroxy-6-methyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-2-yl]-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-6-methyloxane-3,4,5-triol

C42H72O14 — CID 10795440

About (2R,3R,4R,5R,6S)-2-[[(1S,3S,4S,6S,10S,11S,12S,16R)-4,10-dihydroxy-15-[(2R,5S)-5-hydroxy-6-methyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-2-yl]-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-6-methyloxane-3,4,5-triol

(2R,3R,4R,5R,6S)-2-[[(1S,3S,4S,6S,10S,11S,12S,16R)-4,10-dihydroxy-15-[(2R,5S)-5-hydroxy-6-methyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-2-yl]-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-6-methyloxane-3,4,5-triol (PubChem CID 10795440) has the molecular formula C42H72O14 and a molecular weight of 801.02 g/mol. Its IUPAC name is (2R,3R,4R,5R,6S)-2-[[(1S,3S,4S,6S,10S,11S,12S,16R)-4,10-dihydroxy-15-[(2R,5S)-5-hydroxy-6-methyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-2-yl]-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-6-methyloxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2R,3R,4R,5R,6S)-2-[[(1S,3S,4S,6S,10S,11S,12S,16R)-4,10-dihydroxy-15-[(2R,5S)-5-hydroxy-6-methyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-2-yl]-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-6-methyloxane-3,4,5-triol
• PubChem CID: 10795440
• Molecular Formula: C42H72O14
• Molecular Weight: 801.02 g/mol
• Exact Mass: 800.49
• IUPAC Name: (2R,3R,4R,5R,6S)-2-[[(1S,3S,4S,6S,10S,11S,12S,16R)-4,10-dihydroxy-15-[(2R,5S)-5-hydroxy-6-methyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-2-yl]-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-6-methyloxane-3,4,5-triol
• SMILES: C[C@H](CC[C@H](O)C(C)(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C1CC[C@@]2(C)[C@@H]3[C@@H](O)CC4C(C)(C)[C@@H](O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)C[C@H](O)[C@@]45C[C@@]35CC[C@]12C
• InChI: InChI=1S/C42H72O14/c1-19(9-10-25(45)38(5,6)56-36-33(52)31(50)29(48)23(17-43)54-36)21-11-12-40(8)34-22(44)15-24-37(3,4)27(55-35-32(51)30(49)28(47)20(2)53-35)16-26(46)42(24)18-41(34,42)14-13-39(21,40)7/h19-36,43-52H,9-18H2,1-8H3/t19-,20+,21?,22+,23-,24?,25+,26+,27+,28+,29-,30-,31+,32-,33-,34+,35+,36+,39-,40+,41+,42-/m1/s1
• InChIKey: GKYIONFATRWUHD-QDJMIFJPSA-N
• XLogP: 0.95
• TPSA: 239.22 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	801.02
LogP ≤ 5	0.95
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5R,6S)-2-[[(1S,3S,4S,6S,10S,11S,12S,16R)-4,10-dihydroxy-15-[(2R,5S)-5-hydroxy-6-methyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-2-yl]-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-6-methyloxane-3,4,5-triol?

The IUPAC name of (2R,3R,4R,5R,6S)-2-[[(1S,3S,4S,6S,10S,11S,12S,16R)-4,10-dihydroxy-15-[(2R,5S)-5-hydroxy-6-methyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-2-yl]-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-6-methyloxane-3,4,5-triol (CID 10795440) is (2R,3R,4R,5R,6S)-2-[[(1S,3S,4S,6S,10S,11S,12S,16R)-4,10-dihydroxy-15-[(2R,5S)-5-hydroxy-6-methyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-2-yl]-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-6-methyloxane-3,4,5-triol.

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

The canonical SMILES for (2R,3R,4R,5R,6S)-2-[[(1S,3S,4S,6S,10S,11S,12S,16R)-4,10-dihydroxy-15-[(2R,5S)-5-hydroxy-6-methyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-2-yl]-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-6-methyloxane-3,4,5-triol is C[C@H](CC[C@H](O)C(C)(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C1CC[C@@]2(C)[C@@H]3[C@@H](O)CC4C(C)(C)[C@@H](O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)C[C@H](O)[C@@]45C[C@@]35CC[C@]12C.

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

The InChIKey is GKYIONFATRWUHD-QDJMIFJPSA-N. The full InChI is InChI=1S/C42H72O14/c1-19(9-10-25(45)38(5,6)56-36-33(52)31(50)29(48)23(17-43)54-36)21-11-12-40(8)34-22(44)15-24-37(3,4)27(55-35-32(51)30(49)28(47)20(2)53-35)16-26(46)42(24)18-41(34,42)14-13-39(21,40)7/h19-36,43-52H,9-18H2,1-8H3/t19-,20+,21?,22+,23-,24?,25+,26+,27+,28+,29-,30-,31+,32-,33-,34+,35+,36+,39-,40+,41+,42-/m1/s1.

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

(2R,3R,4R,5R,6S)-2-[[(1S,3S,4S,6S,10S,11S,12S,16R)-4,10-dihydroxy-15-[(2R,5S)-5-hydroxy-6-methyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-2-yl]-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-6-methyloxane-3,4,5-triol has a molecular weight of 801.02 g/mol, XLogP of 0.95, 10 rotatable bonds, 10 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4R,5R,6S)-2-[[(1S,3S,4S,6S,10S,11S,12S,16R)-4,10-dihydroxy-15-[(2R,5S)-5-hydroxy-6-methyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-2-yl]-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-6-methyloxane-3,4,5-triol is sourced from PubChem (CID 10795440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).