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

C47H80O18 — CID 162850387

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

(2R,3R,4S,5R,6S)-2-[[(2R,3R,4R,5S,6S)-6-[[(1S,3R,6S,7R,8R,11S,12S,14S,15R,16R)-15-[(2R,5S)-5,6-dihydroxy-6-methylheptan-2-yl]-7-(hydroxymethyl)-7,12,16-trimethyl-6-[(2S,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol (PubChem CID 162850387) has the molecular formula C47H80O18 and a molecular weight of 933.14 g/mol. Its IUPAC name is (2R,3R,4S,5R,6S)-2-[[(2R,3R,4R,5S,6S)-6-[[(1S,3R,6S,7R,8R,11S,12S,14S,15R,16R)-15-[(2R,5S)-5,6-dihydroxy-6-methylheptan-2-yl]-7-(hydroxymethyl)-7,12,16-trimethyl-6-[(2S,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2R,3R,4S,5R,6S)-2-[[(2R,3R,4R,5S,6S)-6-[[(1S,3R,6S,7R,8R,11S,12S,14S,15R,16R)-15-[(2R,5S)-5,6-dihydroxy-6-methylheptan-2-yl]-7-(hydroxymethyl)-7,12,16-trimethyl-6-[(2S,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol
• PubChem CID: 162850387
• Molecular Formula: C47H80O18
• Molecular Weight: 933.14 g/mol
• Exact Mass: 932.53
• IUPAC Name: (2R,3R,4S,5R,6S)-2-[[(2R,3R,4R,5S,6S)-6-[[(1S,3R,6S,7R,8R,11S,12S,14S,15R,16R)-15-[(2R,5S)-5,6-dihydroxy-6-methylheptan-2-yl]-7-(hydroxymethyl)-7,12,16-trimethyl-6-[(2S,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol
• SMILES: C[C@H](CC[C@H](O)C(C)(C)O)[C@H]1[C@@H](O[C@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)C[C@@]2(C)[C@@H]3CC[C@H]4[C@](C)(CO)[C@@H](O[C@@H]5OC[C@H](O)[C@H](O)[C@@H]5O)CC[C@@]45C[C@@]35CC[C@]12C
• InChI: InChI=1S/C47H80O18/c1-21(8-11-28(50)42(3,4)59)30-24(63-41-38(58)35(55)33(53)25(64-41)18-61-39-37(57)34(54)31(51)22(2)62-39)16-45(7)27-10-9-26-43(5,20-48)29(65-40-36(56)32(52)23(49)17-60-40)12-13-46(26)19-47(27,46)15-14-44(30,45)6/h21-41,48-59H,8-20H2,1-7H3/t21-,22+,23+,24+,25-,26+,27+,28+,29+,30+,31+,32+,33+,34+,35-,36+,37-,38+,39-,40+,41+,43+,44-,45+,46-,47+/m1/s1
• InChIKey: JDYWIMCSAUNOHC-HUFUTDKZSA-N
• XLogP: -0.58
• TPSA: 298.14 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 18
• Rotatable Bonds: 13
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	933.14
LogP ≤ 5	-0.58
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R,6S)-2-[[(2R,3R,4R,5S,6S)-6-[[(1S,3R,6S,7R,8R,11S,12S,14S,15R,16R)-15-[(2R,5S)-5,6-dihydroxy-6-methylheptan-2-yl]-7-(hydroxymethyl)-7,12,16-trimethyl-6-[(2S,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol?

The IUPAC name of (2R,3R,4S,5R,6S)-2-[[(2R,3R,4R,5S,6S)-6-[[(1S,3R,6S,7R,8R,11S,12S,14S,15R,16R)-15-[(2R,5S)-5,6-dihydroxy-6-methylheptan-2-yl]-7-(hydroxymethyl)-7,12,16-trimethyl-6-[(2S,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol (CID 162850387) is (2R,3R,4S,5R,6S)-2-[[(2R,3R,4R,5S,6S)-6-[[(1S,3R,6S,7R,8R,11S,12S,14S,15R,16R)-15-[(2R,5S)-5,6-dihydroxy-6-methylheptan-2-yl]-7-(hydroxymethyl)-7,12,16-trimethyl-6-[(2S,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol.

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

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

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

The InChIKey is JDYWIMCSAUNOHC-HUFUTDKZSA-N. The full InChI is InChI=1S/C47H80O18/c1-21(8-11-28(50)42(3,4)59)30-24(63-41-38(58)35(55)33(53)25(64-41)18-61-39-37(57)34(54)31(51)22(2)62-39)16-45(7)27-10-9-26-43(5,20-48)29(65-40-36(56)32(52)23(49)17-60-40)12-13-46(26)19-47(27,46)15-14-44(30,45)6/h21-41,48-59H,8-20H2,1-7H3/t21-,22+,23+,24+,25-,26+,27+,28+,29+,30+,31+,32+,33+,34+,35-,36+,37-,38+,39-,40+,41+,43+,44-,45+,46-,47+/m1/s1.

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

(2R,3R,4S,5R,6S)-2-[[(2R,3R,4R,5S,6S)-6-[[(1S,3R,6S,7R,8R,11S,12S,14S,15R,16R)-15-[(2R,5S)-5,6-dihydroxy-6-methylheptan-2-yl]-7-(hydroxymethyl)-7,12,16-trimethyl-6-[(2S,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol has a molecular weight of 933.14 g/mol, XLogP of -0.58, 13 rotatable bonds, 12 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4S,5R,6S)-2-[[(2R,3R,4R,5S,6S)-6-[[(1S,3R,6S,7R,8R,11S,12S,14S,15R,16R)-15-[(2R,5S)-5,6-dihydroxy-6-methylheptan-2-yl]-7-(hydroxymethyl)-7,12,16-trimethyl-6-[(2S,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol is sourced from PubChem (CID 162850387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).