(3R,5S,6S,7S)-7-[(2S,3S,5R,6S)-6-ethyl-6-hydroxy-3,5-dimethyloxan-2-yl]-3-[(2S,3S,5S)-5-[(2R,3R,5R)-5-ethyl-2-hydroxy-5-[(1R)-1-hydroxyethyl]-3-methyloxolan-2-yl]-3,5-dimethyloxolan-2-yl]-6-hydroxy-5-methyloctan-4-one

C33H60O8 — CID 156580443

About (3R,5S,6S,7S)-7-[(2S,3S,5R,6S)-6-ethyl-6-hydroxy-3,5-dimethyloxan-2-yl]-3-[(2S,3S,5S)-5-[(2R,3R,5R)-5-ethyl-2-hydroxy-5-[(1R)-1-hydroxyethyl]-3-methyloxolan-2-yl]-3,5-dimethyloxolan-2-yl]-6-hydroxy-5-methyloctan-4-one

(3R,5S,6S,7S)-7-[(2S,3S,5R,6S)-6-ethyl-6-hydroxy-3,5-dimethyloxan-2-yl]-3-[(2S,3S,5S)-5-[(2R,3R,5R)-5-ethyl-2-hydroxy-5-[(1R)-1-hydroxyethyl]-3-methyloxolan-2-yl]-3,5-dimethyloxolan-2-yl]-6-hydroxy-5-methyloctan-4-one (PubChem CID 156580443) has the molecular formula C33H60O8 and a molecular weight of 584.84 g/mol. Its IUPAC name is (3R,5S,6S,7S)-7-[(2S,3S,5R,6S)-6-ethyl-6-hydroxy-3,5-dimethyloxan-2-yl]-3-[(2S,3S,5S)-5-[(2R,3R,5R)-5-ethyl-2-hydroxy-5-[(1R)-1-hydroxyethyl]-3-methyloxolan-2-yl]-3,5-dimethyloxolan-2-yl]-6-hydroxy-5-methyloctan-4-one.

Molecular Properties

• Compound Name: (3R,5S,6S,7S)-7-[(2S,3S,5R,6S)-6-ethyl-6-hydroxy-3,5-dimethyloxan-2-yl]-3-[(2S,3S,5S)-5-[(2R,3R,5R)-5-ethyl-2-hydroxy-5-[(1R)-1-hydroxyethyl]-3-methyloxolan-2-yl]-3,5-dimethyloxolan-2-yl]-6-hydroxy-5-methyloctan-4-one
• PubChem CID: 156580443
• Molecular Formula: C33H60O8
• Molecular Weight: 584.84 g/mol
• Exact Mass: 584.43
• IUPAC Name: (3R,5S,6S,7S)-7-[(2S,3S,5R,6S)-6-ethyl-6-hydroxy-3,5-dimethyloxan-2-yl]-3-[(2S,3S,5S)-5-[(2R,3R,5R)-5-ethyl-2-hydroxy-5-[(1R)-1-hydroxyethyl]-3-methyloxolan-2-yl]-3,5-dimethyloxolan-2-yl]-6-hydroxy-5-methyloctan-4-one
• SMILES: CC[C@@H](C(=O)[C@@H](C)[C@@H](O)[C@H](C)[C@H]1O[C@@](O)(CC)[C@H](C)C[C@@H]1C)[C@H]1O[C@](C)([C@]2(O)O[C@@](CC)([C@@H](C)O)C[C@H]2C)C[C@@H]1C
• InChI: InChI=1S/C33H60O8/c1-12-25(27(36)22(8)26(35)23(9)28-18(4)15-20(6)32(37,14-3)40-28)29-19(5)16-30(11,39-29)33(38)21(7)17-31(13-2,41-33)24(10)34/h18-26,28-29,34-35,37-38H,12-17H2,1-11H3/t18-,19-,20+,21+,22-,23-,24+,25-,26+,28-,29-,30-,31+,32-,33+/m0/s1
• InChIKey: CQTXDSXQPBLXND-BCHYDHNPSA-N
• XLogP: 4.83
• TPSA: 125.68 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.84
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (3R,5S,6S,7S)-7-[(2S,3S,5R,6S)-6-ethyl-6-hydroxy-3,5-dimethyloxan-2-yl]-3-[(2S,3S,5S)-5-[(2R,3R,5R)-5-ethyl-2-hydroxy-5-[(1R)-1-hydroxyethyl]-3-methyloxolan-2-yl]-3,5-dimethyloxolan-2-yl]-6-hydroxy-5-methyloctan-4-one?

The IUPAC name of (3R,5S,6S,7S)-7-[(2S,3S,5R,6S)-6-ethyl-6-hydroxy-3,5-dimethyloxan-2-yl]-3-[(2S,3S,5S)-5-[(2R,3R,5R)-5-ethyl-2-hydroxy-5-[(1R)-1-hydroxyethyl]-3-methyloxolan-2-yl]-3,5-dimethyloxolan-2-yl]-6-hydroxy-5-methyloctan-4-one (CID 156580443) is (3R,5S,6S,7S)-7-[(2S,3S,5R,6S)-6-ethyl-6-hydroxy-3,5-dimethyloxan-2-yl]-3-[(2S,3S,5S)-5-[(2R,3R,5R)-5-ethyl-2-hydroxy-5-[(1R)-1-hydroxyethyl]-3-methyloxolan-2-yl]-3,5-dimethyloxolan-2-yl]-6-hydroxy-5-methyloctan-4-one.

What is the SMILES notation for (3R,5S,6S,7S)-7-[(2S,3S,5R,6S)-6-ethyl-6-hydroxy-3,5-dimethyloxan-2-yl]-3-[(2S,3S,5S)-5-[(2R,3R,5R)-5-ethyl-2-hydroxy-5-[(1R)-1-hydroxyethyl]-3-methyloxolan-2-yl]-3,5-dimethyloxolan-2-yl]-6-hydroxy-5-methyloctan-4-one?

The canonical SMILES for (3R,5S,6S,7S)-7-[(2S,3S,5R,6S)-6-ethyl-6-hydroxy-3,5-dimethyloxan-2-yl]-3-[(2S,3S,5S)-5-[(2R,3R,5R)-5-ethyl-2-hydroxy-5-[(1R)-1-hydroxyethyl]-3-methyloxolan-2-yl]-3,5-dimethyloxolan-2-yl]-6-hydroxy-5-methyloctan-4-one is CC[C@@H](C(=O)[C@@H](C)[C@@H](O)[C@H](C)[C@H]1O[C@@](O)(CC)[C@H](C)C[C@@H]1C)[C@H]1O[C@](C)([C@]2(O)O[C@@](CC)([C@@H](C)O)C[C@H]2C)C[C@@H]1C.

What is the InChIKey of (3R,5S,6S,7S)-7-[(2S,3S,5R,6S)-6-ethyl-6-hydroxy-3,5-dimethyloxan-2-yl]-3-[(2S,3S,5S)-5-[(2R,3R,5R)-5-ethyl-2-hydroxy-5-[(1R)-1-hydroxyethyl]-3-methyloxolan-2-yl]-3,5-dimethyloxolan-2-yl]-6-hydroxy-5-methyloctan-4-one?

The InChIKey is CQTXDSXQPBLXND-BCHYDHNPSA-N. The full InChI is InChI=1S/C33H60O8/c1-12-25(27(36)22(8)26(35)23(9)28-18(4)15-20(6)32(37,14-3)40-28)29-19(5)16-30(11,39-29)33(38)21(7)17-31(13-2,41-33)24(10)34/h18-26,28-29,34-35,37-38H,12-17H2,1-11H3/t18-,19-,20+,21+,22-,23-,24+,25-,26+,28-,29-,30-,31+,32-,33+/m0/s1.

What are the key properties of (3R,5S,6S,7S)-7-[(2S,3S,5R,6S)-6-ethyl-6-hydroxy-3,5-dimethyloxan-2-yl]-3-[(2S,3S,5S)-5-[(2R,3R,5R)-5-ethyl-2-hydroxy-5-[(1R)-1-hydroxyethyl]-3-methyloxolan-2-yl]-3,5-dimethyloxolan-2-yl]-6-hydroxy-5-methyloctan-4-one?

(3R,5S,6S,7S)-7-[(2S,3S,5R,6S)-6-ethyl-6-hydroxy-3,5-dimethyloxan-2-yl]-3-[(2S,3S,5S)-5-[(2R,3R,5R)-5-ethyl-2-hydroxy-5-[(1R)-1-hydroxyethyl]-3-methyloxolan-2-yl]-3,5-dimethyloxolan-2-yl]-6-hydroxy-5-methyloctan-4-one has a molecular weight of 584.84 g/mol, XLogP of 4.83, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,5S,6S,7S)-7-[(2S,3S,5R,6S)-6-ethyl-6-hydroxy-3,5-dimethyloxan-2-yl]-3-[(2S,3S,5S)-5-[(2R,3R,5R)-5-ethyl-2-hydroxy-5-[(1R)-1-hydroxyethyl]-3-methyloxolan-2-yl]-3,5-dimethyloxolan-2-yl]-6-hydroxy-5-methyloctan-4-one is sourced from PubChem (CID 156580443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).