[1-[(2R,3S,4S,5R)-1-dodecyl-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-2-[(2R,3S,4S,5R)-1-dodecyl-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]ethyl] hydrogen carbonate

C37H72N2O9 — CID 57360024

IUPAC[1-[(2R,3S,4S,5R)-1-dodecyl-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-2-[(2R,3S,4S,5R)-1-dodecyl-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]ethyl] hydrogen carbonate
SMILESCCCCCCCCCCCCN1[C@H](CO)[C@H](O)[C@@H](O)[C@H]1CC(OC(=O)O)[C@H]1[C@H](O)[C@@H](O)[C@@H](CO)N1CCCCCCCCCCCC
InChIInChI=1S/C37H72N2O9/c1-3-5-7-9-11-13-15-17-19-21-23-38-28(33(42)34(43)29(38)26-40)25-31(48-37(46)47)32-36(45)35(44)30(27-41)39(32)24-22-20-18-16-14-12-10-8-6-4-2/h28-36,40-45H,3-27H2,1-2H3,(H,46,47)/t28-,29-,30-,31?,32+,33+,34+,35+,36+/m1/s1
InChIKeyWYRMYISWJPMWKE-SMOPPALVSA-N
MW688.99 g/mol
LogP4.82
Rot. Bonds28

About [1-[(2R,3S,4S,5R)-1-dodecyl-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-2-[(2R,3S,4S,5R)-1-dodecyl-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]ethyl] hydrogen carbonate

[1-[(2R,3S,4S,5R)-1-dodecyl-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-2-[(2R,3S,4S,5R)-1-dodecyl-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]ethyl] hydrogen carbonate (PubChem CID 57360024) has the molecular formula C37H72N2O9 and a molecular weight of 688.99 g/mol. Its IUPAC name is [1-[(2R,3S,4S,5R)-1-dodecyl-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-2-[(2R,3S,4S,5R)-1-dodecyl-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]ethyl] hydrogen carbonate.

Molecular Properties

Compound Name[1-[(2R,3S,4S,5R)-1-dodecyl-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-2-[(2R,3S,4S,5R)-1-dodecyl-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]ethyl] hydrogen carbonate
PubChem CID57360024
Molecular FormulaC37H72N2O9
Molecular Weight688.99 g/mol
Exact Mass688.52
IUPAC Name[1-[(2R,3S,4S,5R)-1-dodecyl-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-2-[(2R,3S,4S,5R)-1-dodecyl-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]ethyl] hydrogen carbonate
SMILESCCCCCCCCCCCCN1[C@H](CO)[C@H](O)[C@@H](O)[C@H]1CC(OC(=O)O)[C@H]1[C@H](O)[C@@H](O)[C@@H](CO)N1CCCCCCCCCCCC
InChIInChI=1S/C37H72N2O9/c1-3-5-7-9-11-13-15-17-19-21-23-38-28(33(42)34(43)29(38)26-40)25-31(48-37(46)47)32-36(45)35(44)30(27-41)39(32)24-22-20-18-16-14-12-10-8-6-4-2/h28-36,40-45H,3-27H2,1-2H3,(H,46,47)/t28-,29-,30-,31?,32+,33+,34+,35+,36+/m1/s1
InChIKeyWYRMYISWJPMWKE-SMOPPALVSA-N
XLogP4.82
TPSA174.39 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds28
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.99
LogP ≤ 54.82
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [1-[(2R,3S,4S,5R)-1-dodecyl-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-2-[(2R,3S,4S,5R)-1-dodecyl-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]ethyl] hydrogen carbonate 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

(2S,3S,4S,5S)-2,5-bis(hydroxymethyl)-1-nonylpyrrolidine-3,4-diol
CID 46200068
(2R,3R,4R,5S)-2,5-bis(hydroxymethyl)-1-octadecylpyrrolidine-3,4-diol
CID 10364555
1-hexyl-2,6-bis(hydroxymethyl)piperidine-3,4,5-triol
CID 75151866
(2R,3R,5S,6S)-1-butyl-2,6-bis(hydroxymethyl)piperidine-3,4,5-triol
CID 10586706
N-butyl-2-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-1-(9-hydroxynonyl)pyrrolidin-2-yl]-2-pyrrolidin-1-ylacetamide
CID 68620008
1-butyl-6-(hydroxymethyl)piperidine-2,3,4,5-tetrol
CID 75069816
2-[(2R,3S,4R,5R)-1-butyl-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-2-(1-butylpyrrolidin-2-yl)acetamide
CID 67190576
(2R,3R,4S,5R)-1-butyl-3,4-dihydroxy-5-(hydroxymethyl)-N-pentylpyrrolidine-2-carboxamide
CID 71485920
(2S,3R,4R,5R)-2-[(1R)-1,2-dihydroxyethyl]-1-ethyl-5-(hydroxymethyl)pyrrolidine-3,4-diol
CID 58948084
2-(hydroxymethyl)-1-octylpiperidine-3,4,5-triol
CID 12766488
(3R,4S,5S)-5-chloro-2-(hydroxymethyl)-1-nonylpiperidine-3,4-diol
CID 173327207
heptadecan-9-yl hydrogen carbonate
CID 18183422

Frequently Asked Questions

What is the IUPAC name of [1-[(2R,3S,4S,5R)-1-dodecyl-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-2-[(2R,3S,4S,5R)-1-dodecyl-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]ethyl] hydrogen carbonate?
The IUPAC name of [1-[(2R,3S,4S,5R)-1-dodecyl-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-2-[(2R,3S,4S,5R)-1-dodecyl-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]ethyl] hydrogen carbonate (CID 57360024) is [1-[(2R,3S,4S,5R)-1-dodecyl-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-2-[(2R,3S,4S,5R)-1-dodecyl-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]ethyl] hydrogen carbonate.
What is the SMILES notation for [1-[(2R,3S,4S,5R)-1-dodecyl-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-2-[(2R,3S,4S,5R)-1-dodecyl-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]ethyl] hydrogen carbonate?
The canonical SMILES for [1-[(2R,3S,4S,5R)-1-dodecyl-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-2-[(2R,3S,4S,5R)-1-dodecyl-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]ethyl] hydrogen carbonate is CCCCCCCCCCCCN1[C@H](CO)[C@H](O)[C@@H](O)[C@H]1CC(OC(=O)O)[C@H]1[C@H](O)[C@@H](O)[C@@H](CO)N1CCCCCCCCCCCC.
What is the InChIKey of [1-[(2R,3S,4S,5R)-1-dodecyl-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-2-[(2R,3S,4S,5R)-1-dodecyl-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]ethyl] hydrogen carbonate?
The InChIKey is WYRMYISWJPMWKE-SMOPPALVSA-N. The full InChI is InChI=1S/C37H72N2O9/c1-3-5-7-9-11-13-15-17-19-21-23-38-28(33(42)34(43)29(38)26-40)25-31(48-37(46)47)32-36(45)35(44)30(27-41)39(32)24-22-20-18-16-14-12-10-8-6-4-2/h28-36,40-45H,3-27H2,1-2H3,(H,46,47)/t28-,29-,30-,31?,32+,33+,34+,35+,36+/m1/s1.
What are the key properties of [1-[(2R,3S,4S,5R)-1-dodecyl-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-2-[(2R,3S,4S,5R)-1-dodecyl-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]ethyl] hydrogen carbonate?
[1-[(2R,3S,4S,5R)-1-dodecyl-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-2-[(2R,3S,4S,5R)-1-dodecyl-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]ethyl] hydrogen carbonate has a molecular weight of 688.99 g/mol, XLogP of 4.82, 28 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2R,3S,4S,5R)-1-dodecyl-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-2-[(2R,3S,4S,5R)-1-dodecyl-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]ethyl] hydrogen carbonate is sourced from PubChem (CID 57360024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).