1-hydroxy-13-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypyrrolidin-2-yl]tridecan-5-one

C24H45NO10 — CID 10074961

IUPAC1-hydroxy-13-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypyrrolidin-2-yl]tridecan-5-one
SMILESO=C(CCCCO)CCCCCCCC[C@H]1N[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C24H45NO10/c26-12-8-7-10-15(29)9-5-3-1-2-4-6-11-16-23(19(30)17(13-27)25-16)35-24-22(33)21(32)20(31)18(14-28)34-24/h16-28,30-33H,1-14H2/t16-,17-,18-,19+,20-,21+,22-,23-,24+/m1/s1
InChIKeyXRCYKIVYVCRJAM-BMSKXHDZSA-N
MW507.62 g/mol
LogP-1.28
Rot. Bonds17

About 1-hydroxy-13-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypyrrolidin-2-yl]tridecan-5-one

1-hydroxy-13-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypyrrolidin-2-yl]tridecan-5-one (PubChem CID 10074961) has the molecular formula C24H45NO10 and a molecular weight of 507.62 g/mol. Its IUPAC name is 1-hydroxy-13-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypyrrolidin-2-yl]tridecan-5-one.

Molecular Properties

Compound Name1-hydroxy-13-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypyrrolidin-2-yl]tridecan-5-one
PubChem CID10074961
Molecular FormulaC24H45NO10
Molecular Weight507.62 g/mol
Exact Mass507.30
IUPAC Name1-hydroxy-13-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypyrrolidin-2-yl]tridecan-5-one
SMILESO=C(CCCCO)CCCCCCCC[C@H]1N[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C24H45NO10/c26-12-8-7-10-15(29)9-5-3-1-2-4-6-11-16-23(19(30)17(13-27)25-16)35-24-22(33)21(32)20(31)18(14-28)34-24/h16-28,30-33H,1-14H2/t16-,17-,18-,19+,20-,21+,22-,23-,24+/m1/s1
InChIKeyXRCYKIVYVCRJAM-BMSKXHDZSA-N
XLogP-1.28
TPSA189.17 Ų
H-Bond Donors8
H-Bond Acceptors11
Rotatable Bonds17
Heavy Atoms35
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500507.62
LogP ≤ 5-1.28
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-hydroxy-13-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypyrrolidin-2-yl]tridecan-5-one with MolForge

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Related Compounds

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GlcCer(d18:0/16:0)
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GlcCer(38:00)
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GlcCer(40:00)
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Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-13-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypyrrolidin-2-yl]tridecan-5-one?
The IUPAC name of 1-hydroxy-13-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypyrrolidin-2-yl]tridecan-5-one (CID 10074961) is 1-hydroxy-13-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypyrrolidin-2-yl]tridecan-5-one.
What is the SMILES notation for 1-hydroxy-13-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypyrrolidin-2-yl]tridecan-5-one?
The canonical SMILES for 1-hydroxy-13-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypyrrolidin-2-yl]tridecan-5-one is O=C(CCCCO)CCCCCCCC[C@H]1N[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of 1-hydroxy-13-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypyrrolidin-2-yl]tridecan-5-one?
The InChIKey is XRCYKIVYVCRJAM-BMSKXHDZSA-N. The full InChI is InChI=1S/C24H45NO10/c26-12-8-7-10-15(29)9-5-3-1-2-4-6-11-16-23(19(30)17(13-27)25-16)35-24-22(33)21(32)20(31)18(14-28)34-24/h16-28,30-33H,1-14H2/t16-,17-,18-,19+,20-,21+,22-,23-,24+/m1/s1.
What are the key properties of 1-hydroxy-13-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypyrrolidin-2-yl]tridecan-5-one?
1-hydroxy-13-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypyrrolidin-2-yl]tridecan-5-one has a molecular weight of 507.62 g/mol, XLogP of -1.28, 17 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-13-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypyrrolidin-2-yl]tridecan-5-one is sourced from PubChem (CID 10074961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).