(1R,2R,5S,6R)-6-hydroxy-1-methoxy-1-[(2S)-1-[(3R,4S)-3-methoxy-4,5-dimethylhexanoyl]pyrrolidin-2-yl]-2,5-dimethyl-6-phenylhexan-3-one

C28H45NO5 — CID 58252190

IUPAC(1R,2R,5S,6R)-6-hydroxy-1-methoxy-1-[(2S)-1-[(3R,4S)-3-methoxy-4,5-dimethylhexanoyl]pyrrolidin-2-yl]-2,5-dimethyl-6-phenylhexan-3-one
SMILESCO[C@H]([C@@H](C)C(=O)C[C@H](C)[C@@H](O)c1ccccc1)[C@@H]1CCCN1C(=O)C[C@@H](OC)[C@@H](C)C(C)C
InChIInChI=1S/C28H45NO5/c1-18(2)20(4)25(33-6)17-26(31)29-15-11-14-23(29)28(34-7)21(5)24(30)16-19(3)27(32)22-12-9-8-10-13-22/h8-10,12-13,18-21,23,25,27-28,32H,11,14-17H2,1-7H3/t19-,20-,21-,23-,25+,27+,28+/m0/s1
InChIKeyPZNLEZFOBSQUSQ-RQIUTTPNSA-N
MW475.67 g/mol
LogP4.65
Rot. Bonds13

About (1R,2R,5S,6R)-6-hydroxy-1-methoxy-1-[(2S)-1-[(3R,4S)-3-methoxy-4,5-dimethylhexanoyl]pyrrolidin-2-yl]-2,5-dimethyl-6-phenylhexan-3-one

(1R,2R,5S,6R)-6-hydroxy-1-methoxy-1-[(2S)-1-[(3R,4S)-3-methoxy-4,5-dimethylhexanoyl]pyrrolidin-2-yl]-2,5-dimethyl-6-phenylhexan-3-one (PubChem CID 58252190) has the molecular formula C28H45NO5 and a molecular weight of 475.67 g/mol. Its IUPAC name is (1R,2R,5S,6R)-6-hydroxy-1-methoxy-1-[(2S)-1-[(3R,4S)-3-methoxy-4,5-dimethylhexanoyl]pyrrolidin-2-yl]-2,5-dimethyl-6-phenylhexan-3-one.

Molecular Properties

Compound Name(1R,2R,5S,6R)-6-hydroxy-1-methoxy-1-[(2S)-1-[(3R,4S)-3-methoxy-4,5-dimethylhexanoyl]pyrrolidin-2-yl]-2,5-dimethyl-6-phenylhexan-3-one
PubChem CID58252190
Molecular FormulaC28H45NO5
Molecular Weight475.67 g/mol
Exact Mass475.33
IUPAC Name(1R,2R,5S,6R)-6-hydroxy-1-methoxy-1-[(2S)-1-[(3R,4S)-3-methoxy-4,5-dimethylhexanoyl]pyrrolidin-2-yl]-2,5-dimethyl-6-phenylhexan-3-one
SMILESCO[C@H]([C@@H](C)C(=O)C[C@H](C)[C@@H](O)c1ccccc1)[C@@H]1CCCN1C(=O)C[C@@H](OC)[C@@H](C)C(C)C
InChIInChI=1S/C28H45NO5/c1-18(2)20(4)25(33-6)17-26(31)29-15-11-14-23(29)28(34-7)21(5)24(30)16-19(3)27(32)22-12-9-8-10-13-22/h8-10,12-13,18-21,23,25,27-28,32H,11,14-17H2,1-7H3/t19-,20-,21-,23-,25+,27+,28+/m0/s1
InChIKeyPZNLEZFOBSQUSQ-RQIUTTPNSA-N
XLogP4.65
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.67
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1R,2R,5S,6R)-6-hydroxy-1-methoxy-1-[(2S)-1-[(3R,4S)-3-methoxy-4,5-dimethylhexanoyl]pyrrolidin-2-yl]-2,5-dimethyl-6-phenylhexan-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-4,5-dimethylheptan-1-one
CID 157129833
(2S)-2-ethyl-N-[(3R,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide
CID 158959986
(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-1-[(2S)-1-methylpyrrolidin-2-yl]-6-phenylhexan-3-one
CID 58340626
(2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanamide
CID 161282450
(2S)-2-(1-aminopropan-2-yl)-5-(dimethylamino)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,5-dimethyl-4-oxohexanamide
CID 160523982
(2S)-5-amino-N-[(1S,2R)-1-cyclopentyl-4-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-2-methoxy-4-oxobutyl]-N,5-dimethyl-4-oxo-2-propan-2-ylhexanamide
CID 146730544
ethyl N-[(6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate
CID 158248032
2-methylsulfanylpropyl N-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate
CID 147642747
(2S)-2-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]amino]-N,3-dimethylbutanamide
CID 140608095
(2S,5S)-5-(dimethylamino)-N-[(3R,4S)-1-[2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-6-(4-methylphenyl)-3-oxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide
CID 158451409
(2R,5R)-N-[(3R,4R)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-6-methyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanamide
CID 10055541
(2S)-2-amino-N-[(3R,4S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide
CID 118687248

Frequently Asked Questions

What is the IUPAC name of (1R,2R,5S,6R)-6-hydroxy-1-methoxy-1-[(2S)-1-[(3R,4S)-3-methoxy-4,5-dimethylhexanoyl]pyrrolidin-2-yl]-2,5-dimethyl-6-phenylhexan-3-one?
The IUPAC name of (1R,2R,5S,6R)-6-hydroxy-1-methoxy-1-[(2S)-1-[(3R,4S)-3-methoxy-4,5-dimethylhexanoyl]pyrrolidin-2-yl]-2,5-dimethyl-6-phenylhexan-3-one (CID 58252190) is (1R,2R,5S,6R)-6-hydroxy-1-methoxy-1-[(2S)-1-[(3R,4S)-3-methoxy-4,5-dimethylhexanoyl]pyrrolidin-2-yl]-2,5-dimethyl-6-phenylhexan-3-one.
What is the SMILES notation for (1R,2R,5S,6R)-6-hydroxy-1-methoxy-1-[(2S)-1-[(3R,4S)-3-methoxy-4,5-dimethylhexanoyl]pyrrolidin-2-yl]-2,5-dimethyl-6-phenylhexan-3-one?
The canonical SMILES for (1R,2R,5S,6R)-6-hydroxy-1-methoxy-1-[(2S)-1-[(3R,4S)-3-methoxy-4,5-dimethylhexanoyl]pyrrolidin-2-yl]-2,5-dimethyl-6-phenylhexan-3-one is CO[C@H]([C@@H](C)C(=O)C[C@H](C)[C@@H](O)c1ccccc1)[C@@H]1CCCN1C(=O)C[C@@H](OC)[C@@H](C)C(C)C.
What is the InChIKey of (1R,2R,5S,6R)-6-hydroxy-1-methoxy-1-[(2S)-1-[(3R,4S)-3-methoxy-4,5-dimethylhexanoyl]pyrrolidin-2-yl]-2,5-dimethyl-6-phenylhexan-3-one?
The InChIKey is PZNLEZFOBSQUSQ-RQIUTTPNSA-N. The full InChI is InChI=1S/C28H45NO5/c1-18(2)20(4)25(33-6)17-26(31)29-15-11-14-23(29)28(34-7)21(5)24(30)16-19(3)27(32)22-12-9-8-10-13-22/h8-10,12-13,18-21,23,25,27-28,32H,11,14-17H2,1-7H3/t19-,20-,21-,23-,25+,27+,28+/m0/s1.
What are the key properties of (1R,2R,5S,6R)-6-hydroxy-1-methoxy-1-[(2S)-1-[(3R,4S)-3-methoxy-4,5-dimethylhexanoyl]pyrrolidin-2-yl]-2,5-dimethyl-6-phenylhexan-3-one?
(1R,2R,5S,6R)-6-hydroxy-1-methoxy-1-[(2S)-1-[(3R,4S)-3-methoxy-4,5-dimethylhexanoyl]pyrrolidin-2-yl]-2,5-dimethyl-6-phenylhexan-3-one has a molecular weight of 475.67 g/mol, XLogP of 4.65, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,5S,6R)-6-hydroxy-1-methoxy-1-[(2S)-1-[(3R,4S)-3-methoxy-4,5-dimethylhexanoyl]pyrrolidin-2-yl]-2,5-dimethyl-6-phenylhexan-3-one is sourced from PubChem (CID 58252190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).