[(3R,4S)-4,5-dihydroxy-6-[[(2R,4R)-4-hydroxy-5-methoxy-2,4-dimethylpentyl]-methylamino]-4-methylheptan-3-yl] (3S,4R)-3-[(2R,4R,5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,4-dimethylhexanoate

C33H65NO10 — CID 143101221

IUPAC[(3R,4S)-4,5-dihydroxy-6-[[(2R,4R)-4-hydroxy-5-methoxy-2,4-dimethylpentyl]-methylamino]-4-methylheptan-3-yl] (3S,4R)-3-[(2R,4R,5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,4-dimethylhexanoate
SMILESCC[C@@H](C)[C@H](O[C@H]1C[C@@](C)(OC)[C@@H](O)C(C)O1)C(C)C(=O)O[C@H](CC)[C@@](C)(O)C(O)C(C)N(C)C[C@H](C)C[C@@](C)(O)COC
InChIInChI=1S/C33H65NO10/c1-14-21(4)27(44-26-17-32(9,41-13)29(36)24(7)42-26)22(5)30(37)43-25(15-2)33(10,39)28(35)23(6)34(11)18-20(3)16-31(8,38)19-40-12/h20-29,35-36,38-39H,14-19H2,1-13H3/t20-,21-,22?,23?,24?,25-,26+,27+,28?,29+,31-,32-,33-/m1/s1
InChIKeyVUPWRKUHHMREMT-UNPRWYCZSA-N
MW635.88 g/mol
LogP3.13
Rot. Bonds19

About [(3R,4S)-4,5-dihydroxy-6-[[(2R,4R)-4-hydroxy-5-methoxy-2,4-dimethylpentyl]-methylamino]-4-methylheptan-3-yl] (3S,4R)-3-[(2R,4R,5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,4-dimethylhexanoate

[(3R,4S)-4,5-dihydroxy-6-[[(2R,4R)-4-hydroxy-5-methoxy-2,4-dimethylpentyl]-methylamino]-4-methylheptan-3-yl] (3S,4R)-3-[(2R,4R,5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,4-dimethylhexanoate (PubChem CID 143101221) has the molecular formula C33H65NO10 and a molecular weight of 635.88 g/mol. Its IUPAC name is [(3R,4S)-4,5-dihydroxy-6-[[(2R,4R)-4-hydroxy-5-methoxy-2,4-dimethylpentyl]-methylamino]-4-methylheptan-3-yl] (3S,4R)-3-[(2R,4R,5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,4-dimethylhexanoate.

Molecular Properties

Compound Name[(3R,4S)-4,5-dihydroxy-6-[[(2R,4R)-4-hydroxy-5-methoxy-2,4-dimethylpentyl]-methylamino]-4-methylheptan-3-yl] (3S,4R)-3-[(2R,4R,5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,4-dimethylhexanoate
PubChem CID143101221
Molecular FormulaC33H65NO10
Molecular Weight635.88 g/mol
Exact Mass635.46
IUPAC Name[(3R,4S)-4,5-dihydroxy-6-[[(2R,4R)-4-hydroxy-5-methoxy-2,4-dimethylpentyl]-methylamino]-4-methylheptan-3-yl] (3S,4R)-3-[(2R,4R,5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,4-dimethylhexanoate
SMILESCC[C@@H](C)[C@H](O[C@H]1C[C@@](C)(OC)[C@@H](O)C(C)O1)C(C)C(=O)O[C@H](CC)[C@@](C)(O)C(O)C(C)N(C)C[C@H](C)C[C@@](C)(O)COC
InChIInChI=1S/C33H65NO10/c1-14-21(4)27(44-26-17-32(9,41-13)29(36)24(7)42-26)22(5)30(37)43-25(15-2)33(10,39)28(35)23(6)34(11)18-20(3)16-31(8,38)19-40-12/h20-29,35-36,38-39H,14-19H2,1-13H3/t20-,21-,22?,23?,24?,25-,26+,27+,28?,29+,31-,32-,33-/m1/s1
InChIKeyVUPWRKUHHMREMT-UNPRWYCZSA-N
XLogP3.13
TPSA147.38 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds19
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.88
LogP ≤ 53.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze [(3R,4S)-4,5-dihydroxy-6-[[(2R,4R)-4-hydroxy-5-methoxy-2,4-dimethylpentyl]-methylamino]-4-methylheptan-3-yl] (3S,4R)-3-[(2R,4R,5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,4-dimethylhexanoate 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

[5-(dimethylamino)-3-ethyl-3,4-dihydroxyhexan-2-yl] 6-hydroxy-3-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-2,4-dimethyloctanoate
CID 143418001
[(3R,4R,5R,6R)-5-acetyloxy-6-(dimethylamino)-4-hydroxy-4-methylheptan-3-yl] (2R,3S,4S,5R)-5-[(2S,6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-6-hydroxy-3-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,4,6,8-tetramethylnonanoate
CID 166765804
[(3R,4R,5R,6R)-6-(dimethylamino)-4-hydroxy-4-methyl-5-propanoyloxyheptan-3-yl] (2R,3S,4S,5R)-5-[(2S,6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-6-hydroxy-3-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,4,6,8-tetramethylnonanoate
CID 166765822
[(3R,4S,5R,6R,7S,8R)-4,5-dihydroxy-4,6,8-trimethyl-7-[5-(methylamino)-5-oxopentoxy]undecan-3-yl] (2R,3S,4R,5S)-3-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-5-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl(propan-2-yl)amino]oxan-2-yl]oxy-2,4-dimethylhexanoate
CID 70665927
butan-2-yl (5R,6S,8R)-9-[[(2R,3R)-3,4-dihydroxybutan-2-yl]-methylamino]-6-hydroxy-3-[(4R)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-5-[(3R)-3-hydroxy-6-methyl-4-[[(4S,5R)-5-methyl-2-(1-methylpyrrol-2-yl)-4,5-dihydro-1,3-oxazol-4-yl]methylamino]oxan-2-yl]oxy-2,4,6,8-tetramethylnonanoate
CID 90455462
(3R,4S,5S,6R,9R)-6-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-7-hydroxy-4-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9-tetramethyl-10-[[(2R,3R,4R,5R)-3,4,5-trihydroxy-4-methylheptan-2-yl]amino]decan-2-one
CID 91122770
methyl (E,2R,3S,4S,5R,6S,8R,12S,13R)-5-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-6,12,13-trihydroxy-3-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,4,6,8,10,12-hexamethyl-9-oxopentadec-10-enoate
CID 10996273
[(2S)-butan-2-yl] (2R,3S,4S,5R,6R,8R,9E,10S,11S)-5-[(2S,3R,4S,6R)-3,6-dimethyl-4-(methylamino)oxan-2-yl]oxy-6,11-dihydroxy-3-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-(2-methoxyethoxymethoxyimino)-2,4,6,8,10-pentamethyltridecanoate
CID 89204323
(2R,3S,4R,6R,8R)-9-[[(4R)-3,4-dihydroxy-5-methoxy-4-methylpentan-2-yl]-methylamino]-6-hydroxy-3-[(2S,5R)-5-hydroxy-4-methyloxan-2-yl]oxy-2,4,6,8-tetramethylnonanal
CID 143101304
[(3R,4R,5R,6R)-6-acetamido-5-acetyloxy-4-hydroxy-4-methylheptan-3-yl] (2R,3S,4S,5R)-5-[(2S,3R,4S,6R)-3-acetyloxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-3-[(2R,4R,5S,6S)-5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-5-[(2S,4R)-2,4-dimethyl-5-oxooxolan-2-yl]-2,4-dimethylpentanoate
CID 11803891
(2R,3S,4S,5R,6S,8R)-6-benzoyloxy-5-[(4S,6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-3-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-[[(2R)-1-hydroxy-5-pyrrolidin-1-ylpentan-2-yl]-methylamino]-6-methoxy-2,4,8-trimethylnonanoic acid
CID 170793111
7-[2-[[3-[(2S)-6-[(2R,3S,5R,6R)-1-(4,5-dihydroxy-4-methylhexan-3-yl)oxy-5-[(2S,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-6-methoxy-2,4,6,8-tetramethyl-1,9-dioxononan-3-yl]oxy-4-methoxy-2,4-dimethyloxan-3-yl]oxy-3-oxopropyl]amino]ethylsulfonyl]-12-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid
CID 89194631

Frequently Asked Questions

What is the IUPAC name of [(3R,4S)-4,5-dihydroxy-6-[[(2R,4R)-4-hydroxy-5-methoxy-2,4-dimethylpentyl]-methylamino]-4-methylheptan-3-yl] (3S,4R)-3-[(2R,4R,5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,4-dimethylhexanoate?
The IUPAC name of [(3R,4S)-4,5-dihydroxy-6-[[(2R,4R)-4-hydroxy-5-methoxy-2,4-dimethylpentyl]-methylamino]-4-methylheptan-3-yl] (3S,4R)-3-[(2R,4R,5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,4-dimethylhexanoate (CID 143101221) is [(3R,4S)-4,5-dihydroxy-6-[[(2R,4R)-4-hydroxy-5-methoxy-2,4-dimethylpentyl]-methylamino]-4-methylheptan-3-yl] (3S,4R)-3-[(2R,4R,5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,4-dimethylhexanoate.
What is the SMILES notation for [(3R,4S)-4,5-dihydroxy-6-[[(2R,4R)-4-hydroxy-5-methoxy-2,4-dimethylpentyl]-methylamino]-4-methylheptan-3-yl] (3S,4R)-3-[(2R,4R,5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,4-dimethylhexanoate?
The canonical SMILES for [(3R,4S)-4,5-dihydroxy-6-[[(2R,4R)-4-hydroxy-5-methoxy-2,4-dimethylpentyl]-methylamino]-4-methylheptan-3-yl] (3S,4R)-3-[(2R,4R,5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,4-dimethylhexanoate is CC[C@@H](C)[C@H](O[C@H]1C[C@@](C)(OC)[C@@H](O)C(C)O1)C(C)C(=O)O[C@H](CC)[C@@](C)(O)C(O)C(C)N(C)C[C@H](C)C[C@@](C)(O)COC.
What is the InChIKey of [(3R,4S)-4,5-dihydroxy-6-[[(2R,4R)-4-hydroxy-5-methoxy-2,4-dimethylpentyl]-methylamino]-4-methylheptan-3-yl] (3S,4R)-3-[(2R,4R,5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,4-dimethylhexanoate?
The InChIKey is VUPWRKUHHMREMT-UNPRWYCZSA-N. The full InChI is InChI=1S/C33H65NO10/c1-14-21(4)27(44-26-17-32(9,41-13)29(36)24(7)42-26)22(5)30(37)43-25(15-2)33(10,39)28(35)23(6)34(11)18-20(3)16-31(8,38)19-40-12/h20-29,35-36,38-39H,14-19H2,1-13H3/t20-,21-,22?,23?,24?,25-,26+,27+,28?,29+,31-,32-,33-/m1/s1.
What are the key properties of [(3R,4S)-4,5-dihydroxy-6-[[(2R,4R)-4-hydroxy-5-methoxy-2,4-dimethylpentyl]-methylamino]-4-methylheptan-3-yl] (3S,4R)-3-[(2R,4R,5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,4-dimethylhexanoate?
[(3R,4S)-4,5-dihydroxy-6-[[(2R,4R)-4-hydroxy-5-methoxy-2,4-dimethylpentyl]-methylamino]-4-methylheptan-3-yl] (3S,4R)-3-[(2R,4R,5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,4-dimethylhexanoate has a molecular weight of 635.88 g/mol, XLogP of 3.13, 19 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S)-4,5-dihydroxy-6-[[(2R,4R)-4-hydroxy-5-methoxy-2,4-dimethylpentyl]-methylamino]-4-methylheptan-3-yl] (3S,4R)-3-[(2R,4R,5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,4-dimethylhexanoate is sourced from PubChem (CID 143101221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).