(2S)-3-phenyl-2-[[(3S,4S,5R,6R,7R)-4,5,7,8-tetrahydroxy-1-phenyl-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoct-1-en-3-yl]amino]propanoic acid

C29H39NO12 — CID 91159981

IUPAC(2S)-3-phenyl-2-[[(3S,4S,5R,6R,7R)-4,5,7,8-tetrahydroxy-1-phenyl-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoct-1-en-3-yl]amino]propanoic acid
SMILESO=C(O)[C@H](Cc1ccccc1)N[C@@H](C=Cc1ccccc1)[C@H](O)[C@@H](O)[C@H](O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)CO
InChIInChI=1S/C29H39NO12/c31-14-20(33)27(42-29-26(38)24(36)23(35)21(15-32)41-29)25(37)22(34)18(12-11-16-7-3-1-4-8-16)30-19(28(39)40)13-17-9-5-2-6-10-17/h1-12,18-27,29-38H,13-15H2,(H,39,40)/t18-,19-,20+,21+,22-,23+,24-,25+,26+,27+,29+/m0/s1
InChIKeyHJWIKBJRTBOSAJ-HCHXPFRHSA-N
MW593.63 g/mol
LogP-2.39
Rot. Bonds15

About (2S)-3-phenyl-2-[[(3S,4S,5R,6R,7R)-4,5,7,8-tetrahydroxy-1-phenyl-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoct-1-en-3-yl]amino]propanoic acid

(2S)-3-phenyl-2-[[(3S,4S,5R,6R,7R)-4,5,7,8-tetrahydroxy-1-phenyl-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoct-1-en-3-yl]amino]propanoic acid (PubChem CID 91159981) has the molecular formula C29H39NO12 and a molecular weight of 593.63 g/mol. Its IUPAC name is (2S)-3-phenyl-2-[[(3S,4S,5R,6R,7R)-4,5,7,8-tetrahydroxy-1-phenyl-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoct-1-en-3-yl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-phenyl-2-[[(3S,4S,5R,6R,7R)-4,5,7,8-tetrahydroxy-1-phenyl-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoct-1-en-3-yl]amino]propanoic acid
PubChem CID91159981
Molecular FormulaC29H39NO12
Molecular Weight593.63 g/mol
Exact Mass593.25
IUPAC Name(2S)-3-phenyl-2-[[(3S,4S,5R,6R,7R)-4,5,7,8-tetrahydroxy-1-phenyl-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoct-1-en-3-yl]amino]propanoic acid
SMILESO=C(O)[C@H](Cc1ccccc1)N[C@@H](C=Cc1ccccc1)[C@H](O)[C@@H](O)[C@H](O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)CO
InChIInChI=1S/C29H39NO12/c31-14-20(33)27(42-29-26(38)24(36)23(35)21(15-32)41-29)25(37)22(34)18(12-11-16-7-3-1-4-8-16)30-19(28(39)40)13-17-9-5-2-6-10-17/h1-12,18-27,29-38H,13-15H2,(H,39,40)/t18-,19-,20+,21+,22-,23+,24-,25+,26+,27+,29+/m0/s1
InChIKeyHJWIKBJRTBOSAJ-HCHXPFRHSA-N
XLogP-2.39
TPSA229.63 Ų
H-Bond Donors10
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500593.63
LogP ≤ 5-2.39
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1012

Analyze (2S)-3-phenyl-2-[[(3S,4S,5R,6R,7R)-4,5,7,8-tetrahydroxy-1-phenyl-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoct-1-en-3-yl]amino]propanoic acid with MolForge

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Related Compounds

2,3,5,6-tetrahydroxy-4-[(2R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoic acid
CID 45107579
(2S,3R,4S,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoic acid
CID 134715556
(2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoic acid
CID 90472389
(2S)-3-phenyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoic acid
CID 102577490
(2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-N-(1-phenylprop-2-enyl)-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanamide
CID 67534478
(2S,3R,4R,5S)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexane-1,2,3,5,6-pentol
CID 97050132
(2S,3R,4R,5R)-4-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexane-1,2,3,5,6-pentol
CID 59476548
(3S,4R)-4-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexane-1,2,3,5,6-pentol
CID 59574112
(2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy(114C)hexanal
CID 90473893
(2S,4R)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentane-1,2,4,5-tetrol
CID 121434245
(2R,3S,4R,5R)-4,5,6-trihydroxy-2,3-bis[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]hexanoic acid
CID 3081214
(2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanamide
CID 139626132

Frequently Asked Questions

What is the IUPAC name of (2S)-3-phenyl-2-[[(3S,4S,5R,6R,7R)-4,5,7,8-tetrahydroxy-1-phenyl-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoct-1-en-3-yl]amino]propanoic acid?
The IUPAC name of (2S)-3-phenyl-2-[[(3S,4S,5R,6R,7R)-4,5,7,8-tetrahydroxy-1-phenyl-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoct-1-en-3-yl]amino]propanoic acid (CID 91159981) is (2S)-3-phenyl-2-[[(3S,4S,5R,6R,7R)-4,5,7,8-tetrahydroxy-1-phenyl-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoct-1-en-3-yl]amino]propanoic acid.
What is the SMILES notation for (2S)-3-phenyl-2-[[(3S,4S,5R,6R,7R)-4,5,7,8-tetrahydroxy-1-phenyl-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoct-1-en-3-yl]amino]propanoic acid?
The canonical SMILES for (2S)-3-phenyl-2-[[(3S,4S,5R,6R,7R)-4,5,7,8-tetrahydroxy-1-phenyl-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoct-1-en-3-yl]amino]propanoic acid is O=C(O)[C@H](Cc1ccccc1)N[C@@H](C=Cc1ccccc1)[C@H](O)[C@@H](O)[C@H](O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)CO.
What is the InChIKey of (2S)-3-phenyl-2-[[(3S,4S,5R,6R,7R)-4,5,7,8-tetrahydroxy-1-phenyl-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoct-1-en-3-yl]amino]propanoic acid?
The InChIKey is HJWIKBJRTBOSAJ-HCHXPFRHSA-N. The full InChI is InChI=1S/C29H39NO12/c31-14-20(33)27(42-29-26(38)24(36)23(35)21(15-32)41-29)25(37)22(34)18(12-11-16-7-3-1-4-8-16)30-19(28(39)40)13-17-9-5-2-6-10-17/h1-12,18-27,29-38H,13-15H2,(H,39,40)/t18-,19-,20+,21+,22-,23+,24-,25+,26+,27+,29+/m0/s1.
What are the key properties of (2S)-3-phenyl-2-[[(3S,4S,5R,6R,7R)-4,5,7,8-tetrahydroxy-1-phenyl-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoct-1-en-3-yl]amino]propanoic acid?
(2S)-3-phenyl-2-[[(3S,4S,5R,6R,7R)-4,5,7,8-tetrahydroxy-1-phenyl-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoct-1-en-3-yl]amino]propanoic acid has a molecular weight of 593.63 g/mol, XLogP of -2.39, 15 rotatable bonds, 10 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-phenyl-2-[[(3S,4S,5R,6R,7R)-4,5,7,8-tetrahydroxy-1-phenyl-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoct-1-en-3-yl]amino]propanoic acid is sourced from PubChem (CID 91159981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).