(1R,2R,4R,5R,6R,10S,11S,15S,17R,18R,20S)-4,17-dihydroxy-2,5,11,15,19,19-hexamethyl-6-propan-2-yl-18-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8-oxapentacyclo[12.8.0.02,11.05,10.015,20]docos-13-en-9-one

C36H58O10 — CID 163035299

About (1R,2R,4R,5R,6R,10S,11S,15S,17R,18R,20S)-4,17-dihydroxy-2,5,11,15,19,19-hexamethyl-6-propan-2-yl-18-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8-oxapentacyclo[12.8.0.02,11.05,10.015,20]docos-13-en-9-one

(1R,2R,4R,5R,6R,10S,11S,15S,17R,18R,20S)-4,17-dihydroxy-2,5,11,15,19,19-hexamethyl-6-propan-2-yl-18-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8-oxapentacyclo[12.8.0.02,11.05,10.015,20]docos-13-en-9-one (PubChem CID 163035299) has the molecular formula C36H58O10 and a molecular weight of 650.85 g/mol. Its IUPAC name is (1R,2R,4R,5R,6R,10S,11S,15S,17R,18R,20S)-4,17-dihydroxy-2,5,11,15,19,19-hexamethyl-6-propan-2-yl-18-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8-oxapentacyclo[12.8.0.02,11.05,10.015,20]docos-13-en-9-one.

Molecular Properties

• Compound Name: (1R,2R,4R,5R,6R,10S,11S,15S,17R,18R,20S)-4,17-dihydroxy-2,5,11,15,19,19-hexamethyl-6-propan-2-yl-18-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8-oxapentacyclo[12.8.0.02,11.05,10.015,20]docos-13-en-9-one
• PubChem CID: 163035299
• Molecular Formula: C36H58O10
• Molecular Weight: 650.85 g/mol
• Exact Mass: 650.40
• IUPAC Name: (1R,2R,4R,5R,6R,10S,11S,15S,17R,18R,20S)-4,17-dihydroxy-2,5,11,15,19,19-hexamethyl-6-propan-2-yl-18-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8-oxapentacyclo[12.8.0.02,11.05,10.015,20]docos-13-en-9-one
• SMILES: CC(C)[C@H]1COC(=O)[C@@H]2[C@]1(C)[C@H](O)C[C@]1(C)[C@H]3CC[C@@H]4C(C)(C)[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H](O)C[C@]4(C)C3=CC[C@@]21C
• InChI: InChI=1S/C36H58O10/c1-17(2)20-16-44-30(43)28-34(6)12-11-18-19(35(34,7)14-24(39)36(20,28)8)9-10-23-32(3,4)29(21(38)13-33(18,23)5)46-31-27(42)26(41)25(40)22(15-37)45-31/h11,17,19-29,31,37-42H,9-10,12-16H2,1-8H3/t19-,20+,21+,22+,23+,24+,25+,26-,27+,28-,29-,31-,33+,34-,35+,36-/m0/s1
• InChIKey: RSMJJPJAEKNFLV-QBWNIIGQSA-N
• XLogP: 2.55
• TPSA: 166.14 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.85
LogP ≤ 5	2.55
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

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 (1R,2R,4R,5R,6R,10S,11S,15S,17R,18R,20S)-4,17-dihydroxy-2,5,11,15,19,19-hexamethyl-6-propan-2-yl-18-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8-oxapentacyclo[12.8.0.02,11.05,10.015,20]docos-13-en-9-one?

The IUPAC name of (1R,2R,4R,5R,6R,10S,11S,15S,17R,18R,20S)-4,17-dihydroxy-2,5,11,15,19,19-hexamethyl-6-propan-2-yl-18-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8-oxapentacyclo[12.8.0.02,11.05,10.015,20]docos-13-en-9-one (CID 163035299) is (1R,2R,4R,5R,6R,10S,11S,15S,17R,18R,20S)-4,17-dihydroxy-2,5,11,15,19,19-hexamethyl-6-propan-2-yl-18-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8-oxapentacyclo[12.8.0.02,11.05,10.015,20]docos-13-en-9-one.

What is the SMILES notation for (1R,2R,4R,5R,6R,10S,11S,15S,17R,18R,20S)-4,17-dihydroxy-2,5,11,15,19,19-hexamethyl-6-propan-2-yl-18-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8-oxapentacyclo[12.8.0.02,11.05,10.015,20]docos-13-en-9-one?

The canonical SMILES for (1R,2R,4R,5R,6R,10S,11S,15S,17R,18R,20S)-4,17-dihydroxy-2,5,11,15,19,19-hexamethyl-6-propan-2-yl-18-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8-oxapentacyclo[12.8.0.02,11.05,10.015,20]docos-13-en-9-one is CC(C)[C@H]1COC(=O)[C@@H]2[C@]1(C)[C@H](O)C[C@]1(C)[C@H]3CC[C@@H]4C(C)(C)[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H](O)C[C@]4(C)C3=CC[C@@]21C.

What is the InChIKey of (1R,2R,4R,5R,6R,10S,11S,15S,17R,18R,20S)-4,17-dihydroxy-2,5,11,15,19,19-hexamethyl-6-propan-2-yl-18-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8-oxapentacyclo[12.8.0.02,11.05,10.015,20]docos-13-en-9-one?

The InChIKey is RSMJJPJAEKNFLV-QBWNIIGQSA-N. The full InChI is InChI=1S/C36H58O10/c1-17(2)20-16-44-30(43)28-34(6)12-11-18-19(35(34,7)14-24(39)36(20,28)8)9-10-23-32(3,4)29(21(38)13-33(18,23)5)46-31-27(42)26(41)25(40)22(15-37)45-31/h11,17,19-29,31,37-42H,9-10,12-16H2,1-8H3/t19-,20+,21+,22+,23+,24+,25+,26-,27+,28-,29-,31-,33+,34-,35+,36-/m0/s1.

What are the key properties of (1R,2R,4R,5R,6R,10S,11S,15S,17R,18R,20S)-4,17-dihydroxy-2,5,11,15,19,19-hexamethyl-6-propan-2-yl-18-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8-oxapentacyclo[12.8.0.02,11.05,10.015,20]docos-13-en-9-one?

(1R,2R,4R,5R,6R,10S,11S,15S,17R,18R,20S)-4,17-dihydroxy-2,5,11,15,19,19-hexamethyl-6-propan-2-yl-18-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8-oxapentacyclo[12.8.0.02,11.05,10.015,20]docos-13-en-9-one has a molecular weight of 650.85 g/mol, XLogP of 2.55, 4 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2R,4R,5R,6R,10S,11S,15S,17R,18R,20S)-4,17-dihydroxy-2,5,11,15,19,19-hexamethyl-6-propan-2-yl-18-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8-oxapentacyclo[12.8.0.02,11.05,10.015,20]docos-13-en-9-one is sourced from PubChem (CID 163035299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).