1-[[(4R,5R,6R,11R,12S,16R,18S,21R)-11,18-dihydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]methyl]-1,3,3-trimethylurea

C31H52N2O4 — CID 89435970

IUPAC1-[[(4R,5R,6R,11R,12S,16R,18S,21R)-11,18-dihydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]methyl]-1,3,3-trimethylurea
SMILESC[C@@H]1CC(CN(C)C(=O)N(C)C)OC2[C@H]1[C@@]1(C)CCC34C[C@@]35CC[C@H](O)C(C)(C)[C@@H]5CCC4[C@]1(C)[C@H]2O
InChIInChI=1S/C31H52N2O4/c1-18-15-19(16-33(8)26(36)32(6)7)37-24-23(18)28(4)13-14-31-17-30(31)12-11-22(34)27(2,3)20(30)9-10-21(31)29(28,5)25(24)35/h18-25,34-35H,9-17H2,1-8H3/t18-,19?,20+,21?,22+,23+,24?,25+,28-,29-,30-,31?/m1/s1
InChIKeyOJMIVDDVCQTJGC-ISKIKEDQSA-N
MW516.77 g/mol
LogP4.77
Rot. Bonds2

About 1-[[(4R,5R,6R,11R,12S,16R,18S,21R)-11,18-dihydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]methyl]-1,3,3-trimethylurea

1-[[(4R,5R,6R,11R,12S,16R,18S,21R)-11,18-dihydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]methyl]-1,3,3-trimethylurea (PubChem CID 89435970) has the molecular formula C31H52N2O4 and a molecular weight of 516.77 g/mol. Its IUPAC name is 1-[[(4R,5R,6R,11R,12S,16R,18S,21R)-11,18-dihydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]methyl]-1,3,3-trimethylurea.

Molecular Properties

Compound Name1-[[(4R,5R,6R,11R,12S,16R,18S,21R)-11,18-dihydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]methyl]-1,3,3-trimethylurea
PubChem CID89435970
Molecular FormulaC31H52N2O4
Molecular Weight516.77 g/mol
Exact Mass516.39
IUPAC Name1-[[(4R,5R,6R,11R,12S,16R,18S,21R)-11,18-dihydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]methyl]-1,3,3-trimethylurea
SMILESC[C@@H]1CC(CN(C)C(=O)N(C)C)OC2[C@H]1[C@@]1(C)CCC34C[C@@]35CC[C@H](O)C(C)(C)[C@@H]5CCC4[C@]1(C)[C@H]2O
InChIInChI=1S/C31H52N2O4/c1-18-15-19(16-33(8)26(36)32(6)7)37-24-23(18)28(4)13-14-31-17-30(31)12-11-22(34)27(2,3)20(30)9-10-21(31)29(28,5)25(24)35/h18-25,34-35H,9-17H2,1-8H3/t18-,19?,20+,21?,22+,23+,24?,25+,28-,29-,30-,31?/m1/s1
InChIKeyOJMIVDDVCQTJGC-ISKIKEDQSA-N
XLogP4.77
TPSA73.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.77
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[[(4R,5R,6R,11R,12S,16R,18S,21R)-11,18-dihydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]methyl]-1,3,3-trimethylurea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[(4R,5R,6R,11R,12S,16R,18S,21R)-11,18-dihydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]methyl]-1,3,3-trimethylurea?
The IUPAC name of 1-[[(4R,5R,6R,11R,12S,16R,18S,21R)-11,18-dihydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]methyl]-1,3,3-trimethylurea (CID 89435970) is 1-[[(4R,5R,6R,11R,12S,16R,18S,21R)-11,18-dihydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]methyl]-1,3,3-trimethylurea.
What is the SMILES notation for 1-[[(4R,5R,6R,11R,12S,16R,18S,21R)-11,18-dihydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]methyl]-1,3,3-trimethylurea?
The canonical SMILES for 1-[[(4R,5R,6R,11R,12S,16R,18S,21R)-11,18-dihydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]methyl]-1,3,3-trimethylurea is C[C@@H]1CC(CN(C)C(=O)N(C)C)OC2[C@H]1[C@@]1(C)CCC34C[C@@]35CC[C@H](O)C(C)(C)[C@@H]5CCC4[C@]1(C)[C@H]2O.
What is the InChIKey of 1-[[(4R,5R,6R,11R,12S,16R,18S,21R)-11,18-dihydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]methyl]-1,3,3-trimethylurea?
The InChIKey is OJMIVDDVCQTJGC-ISKIKEDQSA-N. The full InChI is InChI=1S/C31H52N2O4/c1-18-15-19(16-33(8)26(36)32(6)7)37-24-23(18)28(4)13-14-31-17-30(31)12-11-22(34)27(2,3)20(30)9-10-21(31)29(28,5)25(24)35/h18-25,34-35H,9-17H2,1-8H3/t18-,19?,20+,21?,22+,23+,24?,25+,28-,29-,30-,31?/m1/s1.
What are the key properties of 1-[[(4R,5R,6R,11R,12S,16R,18S,21R)-11,18-dihydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]methyl]-1,3,3-trimethylurea?
1-[[(4R,5R,6R,11R,12S,16R,18S,21R)-11,18-dihydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]methyl]-1,3,3-trimethylurea has a molecular weight of 516.77 g/mol, XLogP of 4.77, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(4R,5R,6R,11R,12S,16R,18S,21R)-11,18-dihydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]methyl]-1,3,3-trimethylurea is sourced from PubChem (CID 89435970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).