(1S,2R,4R,8R,9S,12S,13S,16S,18S)-16-[(2S,3S,4R,5R,6S)-6-[[(2R,3S,4S,5S)-3,4-dihydroxy-5-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-7,9,13-trimethyl-6-[(3R)-3-methyl-4-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-6-en-19-one

C49H78O22 — CID 163059004

About (1S,2R,4R,8R,9S,12S,13S,16S,18S)-16-[(2S,3S,4R,5R,6S)-6-[[(2R,3S,4S,5S)-3,4-dihydroxy-5-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-7,9,13-trimethyl-6-[(3R)-3-methyl-4-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-6-en-19-one

(1S,2R,4R,8R,9S,12S,13S,16S,18S)-16-[(2S,3S,4R,5R,6S)-6-[[(2R,3S,4S,5S)-3,4-dihydroxy-5-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-7,9,13-trimethyl-6-[(3R)-3-methyl-4-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-6-en-19-one (PubChem CID 163059004) has the molecular formula C49H78O22 and a molecular weight of 1019.14 g/mol. Its IUPAC name is (1S,2R,4R,8R,9S,12S,13S,16S,18S)-16-[(2S,3S,4R,5R,6S)-6-[[(2R,3S,4S,5S)-3,4-dihydroxy-5-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-7,9,13-trimethyl-6-[(3R)-3-methyl-4-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-6-en-19-one.

Molecular Properties

• Compound Name: (1S,2R,4R,8R,9S,12S,13S,16S,18S)-16-[(2S,3S,4R,5R,6S)-6-[[(2R,3S,4S,5S)-3,4-dihydroxy-5-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-7,9,13-trimethyl-6-[(3R)-3-methyl-4-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-6-en-19-one
• PubChem CID: 163059004
• Molecular Formula: C49H78O22
• Molecular Weight: 1019.14 g/mol
• Exact Mass: 1018.50
• IUPAC Name: (1S,2R,4R,8R,9S,12S,13S,16S,18S)-16-[(2S,3S,4R,5R,6S)-6-[[(2R,3S,4S,5S)-3,4-dihydroxy-5-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-7,9,13-trimethyl-6-[(3R)-3-methyl-4-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-6-en-19-one
• SMILES: CC1=C(CC[C@@H](C)CO[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)O[C@@H]2C[C@@H]3[C@H]4CC(=O)[C@H]5C[C@@H](O[C@H]6O[C@@H](CO[C@H]7OC[C@H](O[C@H]8OC[C@H](O)[C@@H](O)[C@@H]8O)[C@@H](O)[C@@H]7O)[C@H](O)[C@@H](O)[C@@H]6O)CC[C@@]5(C)[C@H]4CC[C@]3(C)[C@H]12
• InChI: InChI=1S/C49H78O22/c1-19(15-63-46-42(61)38(57)35(54)30(14-50)69-46)5-6-28-20(2)33-29(68-28)13-24-22-12-26(51)25-11-21(7-9-48(25,3)23(22)8-10-49(24,33)4)67-47-43(62)39(58)36(55)31(71-47)17-65-44-41(60)37(56)32(18-66-44)70-45-40(59)34(53)27(52)16-64-45/h19,21-25,27,29-47,50,52-62H,5-18H2,1-4H3/t19-,21+,22+,23+,24-,25-,27+,29-,30+,31+,32+,33-,34-,35+,36+,37-,38-,39-,40+,41+,42+,43+,44+,45-,46+,47+,48+,49+/m1/s1
• InChIKey: RBAQJPNZKLOZQG-GZFDJUCFSA-N
• XLogP: -2.55
• TPSA: 342.90 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 22
• Rotatable Bonds: 14
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1019.14
LogP ≤ 5	-2.55
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,2R,4R,8R,9S,12S,13S,16S,18S)-16-[(2S,3S,4R,5R,6S)-6-[[(2R,3S,4S,5S)-3,4-dihydroxy-5-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-7,9,13-trimethyl-6-[(3R)-3-methyl-4-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-6-en-19-one?

The IUPAC name of (1S,2R,4R,8R,9S,12S,13S,16S,18S)-16-[(2S,3S,4R,5R,6S)-6-[[(2R,3S,4S,5S)-3,4-dihydroxy-5-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-7,9,13-trimethyl-6-[(3R)-3-methyl-4-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-6-en-19-one (CID 163059004) is (1S,2R,4R,8R,9S,12S,13S,16S,18S)-16-[(2S,3S,4R,5R,6S)-6-[[(2R,3S,4S,5S)-3,4-dihydroxy-5-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-7,9,13-trimethyl-6-[(3R)-3-methyl-4-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-6-en-19-one.

What is the SMILES notation for (1S,2R,4R,8R,9S,12S,13S,16S,18S)-16-[(2S,3S,4R,5R,6S)-6-[[(2R,3S,4S,5S)-3,4-dihydroxy-5-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-7,9,13-trimethyl-6-[(3R)-3-methyl-4-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-6-en-19-one?

The canonical SMILES for (1S,2R,4R,8R,9S,12S,13S,16S,18S)-16-[(2S,3S,4R,5R,6S)-6-[[(2R,3S,4S,5S)-3,4-dihydroxy-5-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-7,9,13-trimethyl-6-[(3R)-3-methyl-4-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-6-en-19-one is CC1=C(CC[C@@H](C)CO[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)O[C@@H]2C[C@@H]3[C@H]4CC(=O)[C@H]5C[C@@H](O[C@H]6O[C@@H](CO[C@H]7OC[C@H](O[C@H]8OC[C@H](O)[C@@H](O)[C@@H]8O)[C@@H](O)[C@@H]7O)[C@H](O)[C@@H](O)[C@@H]6O)CC[C@@]5(C)[C@H]4CC[C@]3(C)[C@H]12.

What is the InChIKey of (1S,2R,4R,8R,9S,12S,13S,16S,18S)-16-[(2S,3S,4R,5R,6S)-6-[[(2R,3S,4S,5S)-3,4-dihydroxy-5-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-7,9,13-trimethyl-6-[(3R)-3-methyl-4-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-6-en-19-one?

The InChIKey is RBAQJPNZKLOZQG-GZFDJUCFSA-N. The full InChI is InChI=1S/C49H78O22/c1-19(15-63-46-42(61)38(57)35(54)30(14-50)69-46)5-6-28-20(2)33-29(68-28)13-24-22-12-26(51)25-11-21(7-9-48(25,3)23(22)8-10-49(24,33)4)67-47-43(62)39(58)36(55)31(71-47)17-65-44-41(60)37(56)32(18-66-44)70-45-40(59)34(53)27(52)16-64-45/h19,21-25,27,29-47,50,52-62H,5-18H2,1-4H3/t19-,21+,22+,23+,24-,25-,27+,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 (1S,2R,4R,8R,9S,12S,13S,16S,18S)-16-[(2S,3S,4R,5R,6S)-6-[[(2R,3S,4S,5S)-3,4-dihydroxy-5-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-7,9,13-trimethyl-6-[(3R)-3-methyl-4-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-6-en-19-one?

(1S,2R,4R,8R,9S,12S,13S,16S,18S)-16-[(2S,3S,4R,5R,6S)-6-[[(2R,3S,4S,5S)-3,4-dihydroxy-5-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-7,9,13-trimethyl-6-[(3R)-3-methyl-4-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-6-en-19-one has a molecular weight of 1019.14 g/mol, XLogP of -2.55, 14 rotatable bonds, 12 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,4R,8R,9S,12S,13S,16S,18S)-16-[(2S,3S,4R,5R,6S)-6-[[(2R,3S,4S,5S)-3,4-dihydroxy-5-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-7,9,13-trimethyl-6-[(3R)-3-methyl-4-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-6-en-19-one is sourced from PubChem (CID 163059004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).