3-[(1R,2S)-2-amino-1-hydroxypropyl]phenol;9-[(E)-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[[(2S,3S)-3-[(2S,3S)-3-hydroxybutan-2-yl]oxiran-2-yl]methyl]oxan-2-yl]-3-methylbut-2-enoyl]oxynonanoic acid

C35H57NO11 — CID 87744055

IUPAC3-[(1R,2S)-2-amino-1-hydroxypropyl]phenol;9-[(E)-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[[(2S,3S)-3-[(2S,3S)-3-hydroxybutan-2-yl]oxiran-2-yl]methyl]oxan-2-yl]-3-methylbut-2-enoyl]oxynonanoic acid
SMILESC/C(=C\C(=O)OCCCCCCCCC(=O)O)C[C@@H]1OC[C@H](C[C@@H]2O[C@H]2[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]1O.C[C@H](N)[C@H](O)c1cccc(O)c1
InChIInChI=1S/C26H44O9.C9H13NO2/c1-16(13-23(30)33-11-9-7-5-4-6-8-10-22(28)29)12-20-25(32)24(31)19(15-34-20)14-21-26(35-21)17(2)18(3)27;1-6(10)9(12)7-3-2-4-8(11)5-7/h13,17-21,24-27,31-32H,4-12,14-15H2,1-3H3,(H,28,29);2-6,9,11-12H,10H2,1H3/b16-13+;/t17-,18-,19-,20-,21-,24+,25-,26-;6-,9-/m00/s1
InChIKeyNAELDNQGRYXYMY-ZIHYUOGKSA-N
MW667.84 g/mol
LogP3.37
Rot. Bonds18

About 3-[(1R,2S)-2-amino-1-hydroxypropyl]phenol;9-[(E)-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[[(2S,3S)-3-[(2S,3S)-3-hydroxybutan-2-yl]oxiran-2-yl]methyl]oxan-2-yl]-3-methylbut-2-enoyl]oxynonanoic acid

3-[(1R,2S)-2-amino-1-hydroxypropyl]phenol;9-[(E)-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[[(2S,3S)-3-[(2S,3S)-3-hydroxybutan-2-yl]oxiran-2-yl]methyl]oxan-2-yl]-3-methylbut-2-enoyl]oxynonanoic acid (PubChem CID 87744055) has the molecular formula C35H57NO11 and a molecular weight of 667.84 g/mol. Its IUPAC name is 3-[(1R,2S)-2-amino-1-hydroxypropyl]phenol;9-[(E)-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[[(2S,3S)-3-[(2S,3S)-3-hydroxybutan-2-yl]oxiran-2-yl]methyl]oxan-2-yl]-3-methylbut-2-enoyl]oxynonanoic acid.

Molecular Properties

Compound Name3-[(1R,2S)-2-amino-1-hydroxypropyl]phenol;9-[(E)-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[[(2S,3S)-3-[(2S,3S)-3-hydroxybutan-2-yl]oxiran-2-yl]methyl]oxan-2-yl]-3-methylbut-2-enoyl]oxynonanoic acid
PubChem CID87744055
Molecular FormulaC35H57NO11
Molecular Weight667.84 g/mol
Exact Mass667.39
IUPAC Name3-[(1R,2S)-2-amino-1-hydroxypropyl]phenol;9-[(E)-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[[(2S,3S)-3-[(2S,3S)-3-hydroxybutan-2-yl]oxiran-2-yl]methyl]oxan-2-yl]-3-methylbut-2-enoyl]oxynonanoic acid
SMILESC/C(=C\C(=O)OCCCCCCCCC(=O)O)C[C@@H]1OC[C@H](C[C@@H]2O[C@H]2[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]1O.C[C@H](N)[C@H](O)c1cccc(O)c1
InChIInChI=1S/C26H44O9.C9H13NO2/c1-16(13-23(30)33-11-9-7-5-4-6-8-10-22(28)29)12-20-25(32)24(31)19(15-34-20)14-21-26(35-21)17(2)18(3)27;1-6(10)9(12)7-3-2-4-8(11)5-7/h13,17-21,24-27,31-32H,4-12,14-15H2,1-3H3,(H,28,29);2-6,9,11-12H,10H2,1H3/b16-13+;/t17-,18-,19-,20-,21-,24+,25-,26-;6-,9-/m00/s1
InChIKeyNAELDNQGRYXYMY-ZIHYUOGKSA-N
XLogP3.37
TPSA212.53 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds18
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500667.84
LogP ≤ 53.37
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(1R,2S)-2-amino-1-hydroxypropyl]phenol;9-[(E)-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[[(2S,3S)-3-[(2S,3S)-3-hydroxybutan-2-yl]oxiran-2-yl]methyl]oxan-2-yl]-3-methylbut-2-enoyl]oxynonanoic acid?
The IUPAC name of 3-[(1R,2S)-2-amino-1-hydroxypropyl]phenol;9-[(E)-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[[(2S,3S)-3-[(2S,3S)-3-hydroxybutan-2-yl]oxiran-2-yl]methyl]oxan-2-yl]-3-methylbut-2-enoyl]oxynonanoic acid (CID 87744055) is 3-[(1R,2S)-2-amino-1-hydroxypropyl]phenol;9-[(E)-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[[(2S,3S)-3-[(2S,3S)-3-hydroxybutan-2-yl]oxiran-2-yl]methyl]oxan-2-yl]-3-methylbut-2-enoyl]oxynonanoic acid.
What is the SMILES notation for 3-[(1R,2S)-2-amino-1-hydroxypropyl]phenol;9-[(E)-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[[(2S,3S)-3-[(2S,3S)-3-hydroxybutan-2-yl]oxiran-2-yl]methyl]oxan-2-yl]-3-methylbut-2-enoyl]oxynonanoic acid?
The canonical SMILES for 3-[(1R,2S)-2-amino-1-hydroxypropyl]phenol;9-[(E)-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[[(2S,3S)-3-[(2S,3S)-3-hydroxybutan-2-yl]oxiran-2-yl]methyl]oxan-2-yl]-3-methylbut-2-enoyl]oxynonanoic acid is C/C(=C\C(=O)OCCCCCCCCC(=O)O)C[C@@H]1OC[C@H](C[C@@H]2O[C@H]2[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]1O.C[C@H](N)[C@H](O)c1cccc(O)c1.
What is the InChIKey of 3-[(1R,2S)-2-amino-1-hydroxypropyl]phenol;9-[(E)-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[[(2S,3S)-3-[(2S,3S)-3-hydroxybutan-2-yl]oxiran-2-yl]methyl]oxan-2-yl]-3-methylbut-2-enoyl]oxynonanoic acid?
The InChIKey is NAELDNQGRYXYMY-ZIHYUOGKSA-N. The full InChI is InChI=1S/C26H44O9.C9H13NO2/c1-16(13-23(30)33-11-9-7-5-4-6-8-10-22(28)29)12-20-25(32)24(31)19(15-34-20)14-21-26(35-21)17(2)18(3)27;1-6(10)9(12)7-3-2-4-8(11)5-7/h13,17-21,24-27,31-32H,4-12,14-15H2,1-3H3,(H,28,29);2-6,9,11-12H,10H2,1H3/b16-13+;/t17-,18-,19-,20-,21-,24+,25-,26-;6-,9-/m00/s1.
What are the key properties of 3-[(1R,2S)-2-amino-1-hydroxypropyl]phenol;9-[(E)-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[[(2S,3S)-3-[(2S,3S)-3-hydroxybutan-2-yl]oxiran-2-yl]methyl]oxan-2-yl]-3-methylbut-2-enoyl]oxynonanoic acid?
3-[(1R,2S)-2-amino-1-hydroxypropyl]phenol;9-[(E)-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[[(2S,3S)-3-[(2S,3S)-3-hydroxybutan-2-yl]oxiran-2-yl]methyl]oxan-2-yl]-3-methylbut-2-enoyl]oxynonanoic acid has a molecular weight of 667.84 g/mol, XLogP of 3.37, 18 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R,2S)-2-amino-1-hydroxypropyl]phenol;9-[(E)-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[[(2S,3S)-3-[(2S,3S)-3-hydroxybutan-2-yl]oxiran-2-yl]methyl]oxan-2-yl]-3-methylbut-2-enoyl]oxynonanoic acid is sourced from PubChem (CID 87744055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).