(1R,2S,3S,7R,10S,13R,15S,16S,17R,18R)-2,15-dihydroxy-17-[(1S,2S)-1-hydroxy-1-[(2S,4R)-4-methyl-5-oxooxolan-2-yl]propan-2-yl]-9,9,18-trimethyl-4,8,21-trioxahexacyclo[13.5.1.01,13.03,7.03,10.016,18]henicosane-5,14-dione;methanol;dihydrate

C30H48O13 — CID 139037628

About (1R,2S,3S,7R,10S,13R,15S,16S,17R,18R)-2,15-dihydroxy-17-[(1S,2S)-1-hydroxy-1-[(2S,4R)-4-methyl-5-oxooxolan-2-yl]propan-2-yl]-9,9,18-trimethyl-4,8,21-trioxahexacyclo[13.5.1.01,13.03,7.03,10.016,18]henicosane-5,14-dione;methanol;dihydrate

(1R,2S,3S,7R,10S,13R,15S,16S,17R,18R)-2,15-dihydroxy-17-[(1S,2S)-1-hydroxy-1-[(2S,4R)-4-methyl-5-oxooxolan-2-yl]propan-2-yl]-9,9,18-trimethyl-4,8,21-trioxahexacyclo[13.5.1.01,13.03,7.03,10.016,18]henicosane-5,14-dione;methanol;dihydrate (PubChem CID 139037628) has the molecular formula C30H48O13 and a molecular weight of 616.70 g/mol. Its IUPAC name is (1R,2S,3S,7R,10S,13R,15S,16S,17R,18R)-2,15-dihydroxy-17-[(1S,2S)-1-hydroxy-1-[(2S,4R)-4-methyl-5-oxooxolan-2-yl]propan-2-yl]-9,9,18-trimethyl-4,8,21-trioxahexacyclo[13.5.1.01,13.03,7.03,10.016,18]henicosane-5,14-dione;methanol;dihydrate.

Molecular Properties

• Compound Name: (1R,2S,3S,7R,10S,13R,15S,16S,17R,18R)-2,15-dihydroxy-17-[(1S,2S)-1-hydroxy-1-[(2S,4R)-4-methyl-5-oxooxolan-2-yl]propan-2-yl]-9,9,18-trimethyl-4,8,21-trioxahexacyclo[13.5.1.01,13.03,7.03,10.016,18]henicosane-5,14-dione;methanol;dihydrate
• PubChem CID: 139037628
• Molecular Formula: C30H48O13
• Molecular Weight: 616.70 g/mol
• Exact Mass: 616.31
• IUPAC Name: (1R,2S,3S,7R,10S,13R,15S,16S,17R,18R)-2,15-dihydroxy-17-[(1S,2S)-1-hydroxy-1-[(2S,4R)-4-methyl-5-oxooxolan-2-yl]propan-2-yl]-9,9,18-trimethyl-4,8,21-trioxahexacyclo[13.5.1.01,13.03,7.03,10.016,18]henicosane-5,14-dione;methanol;dihydrate
• SMILES: CO.C[C@H]([C@H](O)[C@@H]1C[C@@H](C)C(=O)O1)[C@@H]1[C@H]2[C@]1(C)CC[C@@]13O[C@]2(O)C(=O)[C@@H]1CC[C@H]1C(C)(C)O[C@@H]2CC(=O)O[C@@]21[C@H]3O.O.O
• InChI: InChI=1S/C29H40O10.CH4O.2H2O/c1-12-10-15(36-23(12)33)20(31)13(2)19-21-26(19,5)8-9-27-14(22(32)29(21,35)39-27)6-7-16-25(3,4)37-17-11-18(30)38-28(16,17)24(27)34;1-2;;/h12-17,19-21,24,31,34-35H,6-11H2,1-5H3;2H,1H3;2*1H2/t12-,13+,14+,15+,16+,17-,19-,20+,21+,24+,26-,27-,28-,29+;;;/m1.../s1
• InChIKey: UHPLSBMXQSWZCR-YEFDOUGLSA-N
• XLogP: -0.78
• TPSA: 232.05 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 3
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.70
LogP ≤ 5	-0.78
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3S,7R,10S,13R,15S,16S,17R,18R)-2,15-dihydroxy-17-[(1S,2S)-1-hydroxy-1-[(2S,4R)-4-methyl-5-oxooxolan-2-yl]propan-2-yl]-9,9,18-trimethyl-4,8,21-trioxahexacyclo[13.5.1.01,13.03,7.03,10.016,18]henicosane-5,14-dione;methanol;dihydrate?

The IUPAC name of (1R,2S,3S,7R,10S,13R,15S,16S,17R,18R)-2,15-dihydroxy-17-[(1S,2S)-1-hydroxy-1-[(2S,4R)-4-methyl-5-oxooxolan-2-yl]propan-2-yl]-9,9,18-trimethyl-4,8,21-trioxahexacyclo[13.5.1.01,13.03,7.03,10.016,18]henicosane-5,14-dione;methanol;dihydrate (CID 139037628) is (1R,2S,3S,7R,10S,13R,15S,16S,17R,18R)-2,15-dihydroxy-17-[(1S,2S)-1-hydroxy-1-[(2S,4R)-4-methyl-5-oxooxolan-2-yl]propan-2-yl]-9,9,18-trimethyl-4,8,21-trioxahexacyclo[13.5.1.01,13.03,7.03,10.016,18]henicosane-5,14-dione;methanol;dihydrate.

What is the SMILES notation for (1R,2S,3S,7R,10S,13R,15S,16S,17R,18R)-2,15-dihydroxy-17-[(1S,2S)-1-hydroxy-1-[(2S,4R)-4-methyl-5-oxooxolan-2-yl]propan-2-yl]-9,9,18-trimethyl-4,8,21-trioxahexacyclo[13.5.1.01,13.03,7.03,10.016,18]henicosane-5,14-dione;methanol;dihydrate?

The canonical SMILES for (1R,2S,3S,7R,10S,13R,15S,16S,17R,18R)-2,15-dihydroxy-17-[(1S,2S)-1-hydroxy-1-[(2S,4R)-4-methyl-5-oxooxolan-2-yl]propan-2-yl]-9,9,18-trimethyl-4,8,21-trioxahexacyclo[13.5.1.01,13.03,7.03,10.016,18]henicosane-5,14-dione;methanol;dihydrate is CO.C[C@H]([C@H](O)[C@@H]1C[C@@H](C)C(=O)O1)[C@@H]1[C@H]2[C@]1(C)CC[C@@]13O[C@]2(O)C(=O)[C@@H]1CC[C@H]1C(C)(C)O[C@@H]2CC(=O)O[C@@]21[C@H]3O.O.O.

What is the InChIKey of (1R,2S,3S,7R,10S,13R,15S,16S,17R,18R)-2,15-dihydroxy-17-[(1S,2S)-1-hydroxy-1-[(2S,4R)-4-methyl-5-oxooxolan-2-yl]propan-2-yl]-9,9,18-trimethyl-4,8,21-trioxahexacyclo[13.5.1.01,13.03,7.03,10.016,18]henicosane-5,14-dione;methanol;dihydrate?

The InChIKey is UHPLSBMXQSWZCR-YEFDOUGLSA-N. The full InChI is InChI=1S/C29H40O10.CH4O.2H2O/c1-12-10-15(36-23(12)33)20(31)13(2)19-21-26(19,5)8-9-27-14(22(32)29(21,35)39-27)6-7-16-25(3,4)37-17-11-18(30)38-28(16,17)24(27)34;1-2;;/h12-17,19-21,24,31,34-35H,6-11H2,1-5H3;2H,1H3;2*1H2/t12-,13+,14+,15+,16+,17-,19-,20+,21+,24+,26-,27-,28-,29+;;;/m1.../s1.

What are the key properties of (1R,2S,3S,7R,10S,13R,15S,16S,17R,18R)-2,15-dihydroxy-17-[(1S,2S)-1-hydroxy-1-[(2S,4R)-4-methyl-5-oxooxolan-2-yl]propan-2-yl]-9,9,18-trimethyl-4,8,21-trioxahexacyclo[13.5.1.01,13.03,7.03,10.016,18]henicosane-5,14-dione;methanol;dihydrate?

(1R,2S,3S,7R,10S,13R,15S,16S,17R,18R)-2,15-dihydroxy-17-[(1S,2S)-1-hydroxy-1-[(2S,4R)-4-methyl-5-oxooxolan-2-yl]propan-2-yl]-9,9,18-trimethyl-4,8,21-trioxahexacyclo[13.5.1.01,13.03,7.03,10.016,18]henicosane-5,14-dione;methanol;dihydrate has a molecular weight of 616.70 g/mol, XLogP of -0.78, 3 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,3S,7R,10S,13R,15S,16S,17R,18R)-2,15-dihydroxy-17-[(1S,2S)-1-hydroxy-1-[(2S,4R)-4-methyl-5-oxooxolan-2-yl]propan-2-yl]-9,9,18-trimethyl-4,8,21-trioxahexacyclo[13.5.1.01,13.03,7.03,10.016,18]henicosane-5,14-dione;methanol;dihydrate is sourced from PubChem (CID 139037628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).