(2-decyl-1-deuteriotetradecyl) N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]carbamate

C31H63NO7 — CID 57062355

IUPAC(2-decyl-1-deuteriotetradecyl) N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]carbamate
SMILES[2H]C(OC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(CCCCCCCCCC)CCCCCCCCCCCC
InChIInChI=1S/C31H63NO7/c1-3-5-7-9-11-13-14-16-18-20-22-26(21-19-17-15-12-10-8-6-4-2)25-39-31(38)32-23-27(34)29(36)30(37)28(35)24-33/h26-30,33-37H,3-25H2,1-2H3,(H,32,38)/t26?,27-,28+,29+,30+/m0/s1/i25D/t25?,26?,27-,28+,29+,30+
InChIKeyFNGRGHRJWBNGAK-MFXKEQHHSA-N
MW562.85 g/mol
LogP5.61
Rot. Bonds28

About (2-decyl-1-deuteriotetradecyl) N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]carbamate

(2-decyl-1-deuteriotetradecyl) N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]carbamate (PubChem CID 57062355) has the molecular formula C31H63NO7 and a molecular weight of 562.85 g/mol. Its IUPAC name is (2-decyl-1-deuteriotetradecyl) N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]carbamate.

Molecular Properties

Compound Name(2-decyl-1-deuteriotetradecyl) N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]carbamate
PubChem CID57062355
Molecular FormulaC31H63NO7
Molecular Weight562.85 g/mol
Exact Mass562.47
IUPAC Name(2-decyl-1-deuteriotetradecyl) N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]carbamate
SMILES[2H]C(OC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(CCCCCCCCCC)CCCCCCCCCCCC
InChIInChI=1S/C31H63NO7/c1-3-5-7-9-11-13-14-16-18-20-22-26(21-19-17-15-12-10-8-6-4-2)25-39-31(38)32-23-27(34)29(36)30(37)28(35)24-33/h26-30,33-37H,3-25H2,1-2H3,(H,32,38)/t26?,27-,28+,29+,30+/m0/s1/i25D/t25?,26?,27-,28+,29+,30+
InChIKeyFNGRGHRJWBNGAK-MFXKEQHHSA-N
XLogP5.61
TPSA139.48 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds28
Heavy Atoms39
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500562.85
LogP ≤ 55.61
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-decyl-1-deuteriotetradecyl) N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]carbamate?
The IUPAC name of (2-decyl-1-deuteriotetradecyl) N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]carbamate (CID 57062355) is (2-decyl-1-deuteriotetradecyl) N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]carbamate.
What is the SMILES notation for (2-decyl-1-deuteriotetradecyl) N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]carbamate?
The canonical SMILES for (2-decyl-1-deuteriotetradecyl) N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]carbamate is [2H]C(OC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(CCCCCCCCCC)CCCCCCCCCCCC.
What is the InChIKey of (2-decyl-1-deuteriotetradecyl) N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]carbamate?
The InChIKey is FNGRGHRJWBNGAK-MFXKEQHHSA-N. The full InChI is InChI=1S/C31H63NO7/c1-3-5-7-9-11-13-14-16-18-20-22-26(21-19-17-15-12-10-8-6-4-2)25-39-31(38)32-23-27(34)29(36)30(37)28(35)24-33/h26-30,33-37H,3-25H2,1-2H3,(H,32,38)/t26?,27-,28+,29+,30+/m0/s1/i25D/t25?,26?,27-,28+,29+,30+.
What are the key properties of (2-decyl-1-deuteriotetradecyl) N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]carbamate?
(2-decyl-1-deuteriotetradecyl) N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]carbamate has a molecular weight of 562.85 g/mol, XLogP of 5.61, 28 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-decyl-1-deuteriotetradecyl) N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]carbamate is sourced from PubChem (CID 57062355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).