(1R,2S,4S,8S,9S,12S,13S,16S,18R)-16-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-9,13-dimethyl-7-methylidene-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-one

C34H52O12 — CID 171119326

About (1R,2S,4S,8S,9S,12S,13S,16S,18R)-16-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-9,13-dimethyl-7-methylidene-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-one

(1R,2S,4S,8S,9S,12S,13S,16S,18R)-16-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-9,13-dimethyl-7-methylidene-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-one (PubChem CID 171119326) has the molecular formula C34H52O12 and a molecular weight of 652.78 g/mol. Its IUPAC name is (1R,2S,4S,8S,9S,12S,13S,16S,18R)-16-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-9,13-dimethyl-7-methylidene-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-one.

Molecular Properties

• Compound Name: (1R,2S,4S,8S,9S,12S,13S,16S,18R)-16-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-9,13-dimethyl-7-methylidene-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-one
• PubChem CID: 171119326
• Molecular Formula: C34H52O12
• Molecular Weight: 652.78 g/mol
• Exact Mass: 652.35
• IUPAC Name: (1R,2S,4S,8S,9S,12S,13S,16S,18R)-16-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-9,13-dimethyl-7-methylidene-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-one
• SMILES: C=C1C(=O)O[C@H]2C[C@H]3[C@@H]4CC[C@@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[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/C34H52O12/c1-14-23-21(44-30(14)41)12-20-18-6-5-16-11-17(7-9-33(16,3)19(18)8-10-34(20,23)4)43-32-29(27(39)25(37)22(13-35)45-32)46-31-28(40)26(38)24(36)15(2)42-31/h15-29,31-32,35-40H,1,5-13H2,2-4H3/t15-,16+,17-,18+,19-,20-,21-,22+,23-,24-,25+,26+,27-,28+,29+,31-,32+,33-,34-/m0/s1
• InChIKey: IRTPXEYJPYKKEJ-FGQVTRTDSA-N
• XLogP: 0.77
• TPSA: 184.60 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	652.78
LogP ≤ 5	0.77
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'saponine_derivative', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,2S,4S,8S,9S,12S,13S,16S,18R)-16-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-9,13-dimethyl-7-methylidene-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-one?

The IUPAC name of (1R,2S,4S,8S,9S,12S,13S,16S,18R)-16-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-9,13-dimethyl-7-methylidene-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-one (CID 171119326) is (1R,2S,4S,8S,9S,12S,13S,16S,18R)-16-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-9,13-dimethyl-7-methylidene-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-one.

What is the SMILES notation for (1R,2S,4S,8S,9S,12S,13S,16S,18R)-16-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-9,13-dimethyl-7-methylidene-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-one?

The canonical SMILES for (1R,2S,4S,8S,9S,12S,13S,16S,18R)-16-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-9,13-dimethyl-7-methylidene-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-one is C=C1C(=O)O[C@H]2C[C@H]3[C@@H]4CC[C@@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[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 (1R,2S,4S,8S,9S,12S,13S,16S,18R)-16-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-9,13-dimethyl-7-methylidene-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-one?

The InChIKey is IRTPXEYJPYKKEJ-FGQVTRTDSA-N. The full InChI is InChI=1S/C34H52O12/c1-14-23-21(44-30(14)41)12-20-18-6-5-16-11-17(7-9-33(16,3)19(18)8-10-34(20,23)4)43-32-29(27(39)25(37)22(13-35)45-32)46-31-28(40)26(38)24(36)15(2)42-31/h15-29,31-32,35-40H,1,5-13H2,2-4H3/t15-,16+,17-,18+,19-,20-,21-,22+,23-,24-,25+,26+,27-,28+,29+,31-,32+,33-,34-/m0/s1.

What are the key properties of (1R,2S,4S,8S,9S,12S,13S,16S,18R)-16-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-9,13-dimethyl-7-methylidene-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-one?

(1R,2S,4S,8S,9S,12S,13S,16S,18R)-16-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-9,13-dimethyl-7-methylidene-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-one has a molecular weight of 652.78 g/mol, XLogP of 0.77, 5 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,4S,8S,9S,12S,13S,16S,18R)-16-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-9,13-dimethyl-7-methylidene-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-one is sourced from PubChem (CID 171119326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).