(2R,3S,4R,5R,6R)-2-[(2R,3S,4S,5R,6S)-4,5-dihydroxy-6-methyl-2-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(1S,3R,6S,7R,8S,11S,12R,15S,16R)-15-[(2R,3R,4S,5S)-4-hydroxy-2-methoxy-5-(2-methylprop-1-enyl)oxolan-3-yl]-7-(hydroxymethyl)-7,12,16-trimethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxan-2-yl]methoxy]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol

C49H80O18 — CID 162931019

About (2R,3S,4R,5R,6R)-2-[(2R,3S,4S,5R,6S)-4,5-dihydroxy-6-methyl-2-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(1S,3R,6S,7R,8S,11S,12R,15S,16R)-15-[(2R,3R,4S,5S)-4-hydroxy-2-methoxy-5-(2-methylprop-1-enyl)oxolan-3-yl]-7-(hydroxymethyl)-7,12,16-trimethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxan-2-yl]methoxy]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol

(2R,3S,4R,5R,6R)-2-[(2R,3S,4S,5R,6S)-4,5-dihydroxy-6-methyl-2-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(1S,3R,6S,7R,8S,11S,12R,15S,16R)-15-[(2R,3R,4S,5S)-4-hydroxy-2-methoxy-5-(2-methylprop-1-enyl)oxolan-3-yl]-7-(hydroxymethyl)-7,12,16-trimethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxan-2-yl]methoxy]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol (PubChem CID 162931019) has the molecular formula C49H80O18 and a molecular weight of 957.16 g/mol. Its IUPAC name is (2R,3S,4R,5R,6R)-2-[(2R,3S,4S,5R,6S)-4,5-dihydroxy-6-methyl-2-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(1S,3R,6S,7R,8S,11S,12R,15S,16R)-15-[(2R,3R,4S,5S)-4-hydroxy-2-methoxy-5-(2-methylprop-1-enyl)oxolan-3-yl]-7-(hydroxymethyl)-7,12,16-trimethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxan-2-yl]methoxy]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2R,3S,4R,5R,6R)-2-[(2R,3S,4S,5R,6S)-4,5-dihydroxy-6-methyl-2-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(1S,3R,6S,7R,8S,11S,12R,15S,16R)-15-[(2R,3R,4S,5S)-4-hydroxy-2-methoxy-5-(2-methylprop-1-enyl)oxolan-3-yl]-7-(hydroxymethyl)-7,12,16-trimethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxan-2-yl]methoxy]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
• PubChem CID: 162931019
• Molecular Formula: C49H80O18
• Molecular Weight: 957.16 g/mol
• Exact Mass: 956.53
• IUPAC Name: (2R,3S,4R,5R,6R)-2-[(2R,3S,4S,5R,6S)-4,5-dihydroxy-6-methyl-2-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(1S,3R,6S,7R,8S,11S,12R,15S,16R)-15-[(2R,3R,4S,5S)-4-hydroxy-2-methoxy-5-(2-methylprop-1-enyl)oxolan-3-yl]-7-(hydroxymethyl)-7,12,16-trimethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxan-2-yl]methoxy]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
• SMILES: CO[C@@H]1O[C@@H](C=C(C)C)[C@@H](O)[C@H]1[C@@H]1CC[C@]2(C)[C@@H]3CC[C@@H]4[C@](C)(CO)[C@@H](O[C@@H]5O[C@H](CO[C@@H]6O[C@@H](C)[C@H](O)[C@H](O)[C@@H]6O[C@H]6O[C@H](C)[C@H](O)[C@@H](O)[C@@H]6O)[C@@H](O)[C@H](O)[C@H]5O)CC[C@@]45C[C@@]35CC[C@]12C
• InChI: InChI=1S/C49H80O18/c1-21(2)17-25-33(53)30(41(60-8)64-25)24-11-13-47(7)28-10-9-27-45(5,20-50)29(12-14-48(27)19-49(28,48)16-15-46(24,47)6)66-43-39(59)36(56)34(54)26(65-43)18-61-44-40(37(57)32(52)23(4)63-44)67-42-38(58)35(55)31(51)22(3)62-42/h17,22-44,50-59H,9-16,18-20H2,1-8H3/t22-,23+,24+,25+,26-,27-,28+,29+,30-,31+,32+,33-,34-,35-,36+,37+,38+,39-,40+,41-,42-,43+,44-,45+,46-,47-,48-,49+/m1/s1
• InChIKey: PGTGMIIBBUSWBE-CTAGXAJJSA-N
• XLogP: 0.60
• TPSA: 276.14 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 18
• Rotatable Bonds: 11
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	957.16
LogP ≤ 5	0.60
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R,6R)-2-[(2R,3S,4S,5R,6S)-4,5-dihydroxy-6-methyl-2-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(1S,3R,6S,7R,8S,11S,12R,15S,16R)-15-[(2R,3R,4S,5S)-4-hydroxy-2-methoxy-5-(2-methylprop-1-enyl)oxolan-3-yl]-7-(hydroxymethyl)-7,12,16-trimethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxan-2-yl]methoxy]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol?

The IUPAC name of (2R,3S,4R,5R,6R)-2-[(2R,3S,4S,5R,6S)-4,5-dihydroxy-6-methyl-2-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(1S,3R,6S,7R,8S,11S,12R,15S,16R)-15-[(2R,3R,4S,5S)-4-hydroxy-2-methoxy-5-(2-methylprop-1-enyl)oxolan-3-yl]-7-(hydroxymethyl)-7,12,16-trimethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxan-2-yl]methoxy]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol (CID 162931019) is (2R,3S,4R,5R,6R)-2-[(2R,3S,4S,5R,6S)-4,5-dihydroxy-6-methyl-2-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(1S,3R,6S,7R,8S,11S,12R,15S,16R)-15-[(2R,3R,4S,5S)-4-hydroxy-2-methoxy-5-(2-methylprop-1-enyl)oxolan-3-yl]-7-(hydroxymethyl)-7,12,16-trimethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxan-2-yl]methoxy]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol.

What is the SMILES notation for (2R,3S,4R,5R,6R)-2-[(2R,3S,4S,5R,6S)-4,5-dihydroxy-6-methyl-2-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(1S,3R,6S,7R,8S,11S,12R,15S,16R)-15-[(2R,3R,4S,5S)-4-hydroxy-2-methoxy-5-(2-methylprop-1-enyl)oxolan-3-yl]-7-(hydroxymethyl)-7,12,16-trimethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxan-2-yl]methoxy]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol?

The canonical SMILES for (2R,3S,4R,5R,6R)-2-[(2R,3S,4S,5R,6S)-4,5-dihydroxy-6-methyl-2-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(1S,3R,6S,7R,8S,11S,12R,15S,16R)-15-[(2R,3R,4S,5S)-4-hydroxy-2-methoxy-5-(2-methylprop-1-enyl)oxolan-3-yl]-7-(hydroxymethyl)-7,12,16-trimethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxan-2-yl]methoxy]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol is CO[C@@H]1O[C@@H](C=C(C)C)[C@@H](O)[C@H]1[C@@H]1CC[C@]2(C)[C@@H]3CC[C@@H]4[C@](C)(CO)[C@@H](O[C@@H]5O[C@H](CO[C@@H]6O[C@@H](C)[C@H](O)[C@H](O)[C@@H]6O[C@H]6O[C@H](C)[C@H](O)[C@@H](O)[C@@H]6O)[C@@H](O)[C@H](O)[C@H]5O)CC[C@@]45C[C@@]35CC[C@]12C.

What is the InChIKey of (2R,3S,4R,5R,6R)-2-[(2R,3S,4S,5R,6S)-4,5-dihydroxy-6-methyl-2-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(1S,3R,6S,7R,8S,11S,12R,15S,16R)-15-[(2R,3R,4S,5S)-4-hydroxy-2-methoxy-5-(2-methylprop-1-enyl)oxolan-3-yl]-7-(hydroxymethyl)-7,12,16-trimethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxan-2-yl]methoxy]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol?

The InChIKey is PGTGMIIBBUSWBE-CTAGXAJJSA-N. The full InChI is InChI=1S/C49H80O18/c1-21(2)17-25-33(53)30(41(60-8)64-25)24-11-13-47(7)28-10-9-27-45(5,20-50)29(12-14-48(27)19-49(28,48)16-15-46(24,47)6)66-43-39(59)36(56)34(54)26(65-43)18-61-44-40(37(57)32(52)23(4)63-44)67-42-38(58)35(55)31(51)22(3)62-42/h17,22-44,50-59H,9-16,18-20H2,1-8H3/t22-,23+,24+,25+,26-,27-,28+,29+,30-,31+,32+,33-,34-,35-,36+,37+,38+,39-,40+,41-,42-,43+,44-,45+,46-,47-,48-,49+/m1/s1.

What are the key properties of (2R,3S,4R,5R,6R)-2-[(2R,3S,4S,5R,6S)-4,5-dihydroxy-6-methyl-2-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(1S,3R,6S,7R,8S,11S,12R,15S,16R)-15-[(2R,3R,4S,5S)-4-hydroxy-2-methoxy-5-(2-methylprop-1-enyl)oxolan-3-yl]-7-(hydroxymethyl)-7,12,16-trimethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxan-2-yl]methoxy]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol?

(2R,3S,4R,5R,6R)-2-[(2R,3S,4S,5R,6S)-4,5-dihydroxy-6-methyl-2-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(1S,3R,6S,7R,8S,11S,12R,15S,16R)-15-[(2R,3R,4S,5S)-4-hydroxy-2-methoxy-5-(2-methylprop-1-enyl)oxolan-3-yl]-7-(hydroxymethyl)-7,12,16-trimethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxan-2-yl]methoxy]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol has a molecular weight of 957.16 g/mol, XLogP of 0.60, 11 rotatable bonds, 10 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S,4R,5R,6R)-2-[(2R,3S,4S,5R,6S)-4,5-dihydroxy-6-methyl-2-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(1S,3R,6S,7R,8S,11S,12R,15S,16R)-15-[(2R,3R,4S,5S)-4-hydroxy-2-methoxy-5-(2-methylprop-1-enyl)oxolan-3-yl]-7-(hydroxymethyl)-7,12,16-trimethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxan-2-yl]methoxy]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol is sourced from PubChem (CID 162931019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).