1-tert-butyl-3-[4,6-dihydroxy-7,7,9,9-tetramethyl-1-[2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]decan-3-yl]urea

C26H52N2O7 — CID 155094747

IUPAC1-tert-butyl-3-[4,6-dihydroxy-7,7,9,9-tetramethyl-1-[2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]decan-3-yl]urea
SMILESCC(C)(C)CC(C)(C)C(O)CC(O)C(CCC1CC(CO)C(O)C(O)C1O)NC(=O)NC(C)(C)C
InChIInChI=1S/C26H52N2O7/c1-24(2,3)14-26(7,8)19(31)12-18(30)17(27-23(35)28-25(4,5)6)10-9-15-11-16(13-29)21(33)22(34)20(15)32/h15-22,29-34H,9-14H2,1-8H3,(H2,27,28,35)
InChIKeyLYHUKLGFLZBTAX-UHFFFAOYSA-N
MW504.71 g/mol
LogP1.52
Rot. Bonds10

About 1-tert-butyl-3-[4,6-dihydroxy-7,7,9,9-tetramethyl-1-[2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]decan-3-yl]urea

1-tert-butyl-3-[4,6-dihydroxy-7,7,9,9-tetramethyl-1-[2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]decan-3-yl]urea (PubChem CID 155094747) has the molecular formula C26H52N2O7 and a molecular weight of 504.71 g/mol. Its IUPAC name is 1-tert-butyl-3-[4,6-dihydroxy-7,7,9,9-tetramethyl-1-[2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]decan-3-yl]urea.

Molecular Properties

Compound Name1-tert-butyl-3-[4,6-dihydroxy-7,7,9,9-tetramethyl-1-[2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]decan-3-yl]urea
PubChem CID155094747
Molecular FormulaC26H52N2O7
Molecular Weight504.71 g/mol
Exact Mass504.38
IUPAC Name1-tert-butyl-3-[4,6-dihydroxy-7,7,9,9-tetramethyl-1-[2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]decan-3-yl]urea
SMILESCC(C)(C)CC(C)(C)C(O)CC(O)C(CCC1CC(CO)C(O)C(O)C1O)NC(=O)NC(C)(C)C
InChIInChI=1S/C26H52N2O7/c1-24(2,3)14-26(7,8)19(31)12-18(30)17(27-23(35)28-25(4,5)6)10-9-15-11-16(13-29)21(33)22(34)20(15)32/h15-22,29-34H,9-14H2,1-8H3,(H2,27,28,35)
InChIKeyLYHUKLGFLZBTAX-UHFFFAOYSA-N
XLogP1.52
TPSA162.51 Ų
H-Bond Donors8
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.71
LogP ≤ 51.52
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-[4,6-dihydroxy-7,7,9,9-tetramethyl-1-[2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]decan-3-yl]urea?
The IUPAC name of 1-tert-butyl-3-[4,6-dihydroxy-7,7,9,9-tetramethyl-1-[2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]decan-3-yl]urea (CID 155094747) is 1-tert-butyl-3-[4,6-dihydroxy-7,7,9,9-tetramethyl-1-[2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]decan-3-yl]urea.
What is the SMILES notation for 1-tert-butyl-3-[4,6-dihydroxy-7,7,9,9-tetramethyl-1-[2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]decan-3-yl]urea?
The canonical SMILES for 1-tert-butyl-3-[4,6-dihydroxy-7,7,9,9-tetramethyl-1-[2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]decan-3-yl]urea is CC(C)(C)CC(C)(C)C(O)CC(O)C(CCC1CC(CO)C(O)C(O)C1O)NC(=O)NC(C)(C)C.
What is the InChIKey of 1-tert-butyl-3-[4,6-dihydroxy-7,7,9,9-tetramethyl-1-[2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]decan-3-yl]urea?
The InChIKey is LYHUKLGFLZBTAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H52N2O7/c1-24(2,3)14-26(7,8)19(31)12-18(30)17(27-23(35)28-25(4,5)6)10-9-15-11-16(13-29)21(33)22(34)20(15)32/h15-22,29-34H,9-14H2,1-8H3,(H2,27,28,35).
What are the key properties of 1-tert-butyl-3-[4,6-dihydroxy-7,7,9,9-tetramethyl-1-[2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]decan-3-yl]urea?
1-tert-butyl-3-[4,6-dihydroxy-7,7,9,9-tetramethyl-1-[2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]decan-3-yl]urea has a molecular weight of 504.71 g/mol, XLogP of 1.52, 10 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-[4,6-dihydroxy-7,7,9,9-tetramethyl-1-[2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]decan-3-yl]urea is sourced from PubChem (CID 155094747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).