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

C33H60O8 — CID 101285682

IUPAC(3R,5S,6S,7S)-7-[(3S,5R,6S)-6-ethyl-6-hydroxy-3,5-dimethyloxan-2-yl]-3-[(2S,3S)-5-[(3R,5R)-5-ethyl-2-hydroxy-5-(1-hydroxyethyl)-3-methyloxolan-2-yl]-3,5-dimethyloxolan-2-yl]-6-hydroxy-5-methyloctan-4-one
SMILESCC[C@@H](C(=O)[C@@H](C)[C@@H](O)[C@H](C)C1O[C@@](O)(CC)[C@H](C)C[C@@H]1C)[C@H]1OC(C)(C2(O)O[C@@](CC)(C(C)O)C[C@H]2C)C[C@@H]1C
InChIInChI=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
InChIKeyCQTXDSXQPBLXND-UXSQNBCQSA-N
MW584.84 g/mol
LogP4.83
Rot. Bonds11

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

(3R,5S,6S,7S)-7-[(3S,5R,6S)-6-ethyl-6-hydroxy-3,5-dimethyloxan-2-yl]-3-[(2S,3S)-5-[(3R,5R)-5-ethyl-2-hydroxy-5-(1-hydroxyethyl)-3-methyloxolan-2-yl]-3,5-dimethyloxolan-2-yl]-6-hydroxy-5-methyloctan-4-one (PubChem CID 101285682) has the molecular formula C33H60O8 and a molecular weight of 584.84 g/mol. Its IUPAC name is (3R,5S,6S,7S)-7-[(3S,5R,6S)-6-ethyl-6-hydroxy-3,5-dimethyloxan-2-yl]-3-[(2S,3S)-5-[(3R,5R)-5-ethyl-2-hydroxy-5-(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-[(3S,5R,6S)-6-ethyl-6-hydroxy-3,5-dimethyloxan-2-yl]-3-[(2S,3S)-5-[(3R,5R)-5-ethyl-2-hydroxy-5-(1-hydroxyethyl)-3-methyloxolan-2-yl]-3,5-dimethyloxolan-2-yl]-6-hydroxy-5-methyloctan-4-one
PubChem CID101285682
Molecular FormulaC33H60O8
Molecular Weight584.84 g/mol
Exact Mass584.43
IUPAC Name(3R,5S,6S,7S)-7-[(3S,5R,6S)-6-ethyl-6-hydroxy-3,5-dimethyloxan-2-yl]-3-[(2S,3S)-5-[(3R,5R)-5-ethyl-2-hydroxy-5-(1-hydroxyethyl)-3-methyloxolan-2-yl]-3,5-dimethyloxolan-2-yl]-6-hydroxy-5-methyloctan-4-one
SMILESCC[C@@H](C(=O)[C@@H](C)[C@@H](O)[C@H](C)C1O[C@@](O)(CC)[C@H](C)C[C@@H]1C)[C@H]1OC(C)(C2(O)O[C@@](CC)(C(C)O)C[C@H]2C)C[C@@H]1C
InChIInChI=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
InChIKeyCQTXDSXQPBLXND-UXSQNBCQSA-N
XLogP4.83
TPSA125.68 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.84
LogP ≤ 54.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of (3R,5S,6S,7S)-7-[(3S,5R,6S)-6-ethyl-6-hydroxy-3,5-dimethyloxan-2-yl]-3-[(2S,3S)-5-[(3R,5R)-5-ethyl-2-hydroxy-5-(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-[(3S,5R,6S)-6-ethyl-6-hydroxy-3,5-dimethyloxan-2-yl]-3-[(2S,3S)-5-[(3R,5R)-5-ethyl-2-hydroxy-5-(1-hydroxyethyl)-3-methyloxolan-2-yl]-3,5-dimethyloxolan-2-yl]-6-hydroxy-5-methyloctan-4-one (CID 101285682) is (3R,5S,6S,7S)-7-[(3S,5R,6S)-6-ethyl-6-hydroxy-3,5-dimethyloxan-2-yl]-3-[(2S,3S)-5-[(3R,5R)-5-ethyl-2-hydroxy-5-(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-[(3S,5R,6S)-6-ethyl-6-hydroxy-3,5-dimethyloxan-2-yl]-3-[(2S,3S)-5-[(3R,5R)-5-ethyl-2-hydroxy-5-(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-[(3S,5R,6S)-6-ethyl-6-hydroxy-3,5-dimethyloxan-2-yl]-3-[(2S,3S)-5-[(3R,5R)-5-ethyl-2-hydroxy-5-(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)C1O[C@@](O)(CC)[C@H](C)C[C@@H]1C)[C@H]1OC(C)(C2(O)O[C@@](CC)(C(C)O)C[C@H]2C)C[C@@H]1C.
What is the InChIKey of (3R,5S,6S,7S)-7-[(3S,5R,6S)-6-ethyl-6-hydroxy-3,5-dimethyloxan-2-yl]-3-[(2S,3S)-5-[(3R,5R)-5-ethyl-2-hydroxy-5-(1-hydroxyethyl)-3-methyloxolan-2-yl]-3,5-dimethyloxolan-2-yl]-6-hydroxy-5-methyloctan-4-one?
The InChIKey is CQTXDSXQPBLXND-UXSQNBCQSA-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-[(3S,5R,6S)-6-ethyl-6-hydroxy-3,5-dimethyloxan-2-yl]-3-[(2S,3S)-5-[(3R,5R)-5-ethyl-2-hydroxy-5-(1-hydroxyethyl)-3-methyloxolan-2-yl]-3,5-dimethyloxolan-2-yl]-6-hydroxy-5-methyloctan-4-one?
(3R,5S,6S,7S)-7-[(3S,5R,6S)-6-ethyl-6-hydroxy-3,5-dimethyloxan-2-yl]-3-[(2S,3S)-5-[(3R,5R)-5-ethyl-2-hydroxy-5-(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-[(3S,5R,6S)-6-ethyl-6-hydroxy-3,5-dimethyloxan-2-yl]-3-[(2S,3S)-5-[(3R,5R)-5-ethyl-2-hydroxy-5-(1-hydroxyethyl)-3-methyloxolan-2-yl]-3,5-dimethyloxolan-2-yl]-6-hydroxy-5-methyloctan-4-one is sourced from PubChem (CID 101285682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).