1-butyl-3-[(10Z)-3,4-dihydroxy-7,11,14-trimethyl-2-methylidene-5-oxo-17-propan-2-yl-6-oxatetracyclo[10.7.0.03,8.014,18]nonadec-10-en-16-yl]urea

C30H48N2O5 — CID 70184505

IUPAC1-butyl-3-[(10Z)-3,4-dihydroxy-7,11,14-trimethyl-2-methylidene-5-oxo-17-propan-2-yl-6-oxatetracyclo[10.7.0.03,8.014,18]nonadec-10-en-16-yl]urea
SMILESC=C1C2CC3C(C(C)C)C(NC(=O)NCCCC)CC3(C)CC2/C(C)=C\CC2C(C)OC(=O)C(O)C12O
InChIInChI=1S/C30H48N2O5/c1-8-9-12-31-28(35)32-24-15-29(7)14-21-17(4)10-11-22-19(6)37-27(34)26(33)30(22,36)18(5)20(21)13-23(29)25(24)16(2)3/h10,16,19-26,33,36H,5,8-9,11-15H2,1-4,6-7H3,(H2,31,32,35)/b17-10-
InChIKeyZAHWTGHLLJISSB-YVLHZVERSA-N
MW516.72 g/mol
LogP4.34
Rot. Bonds5

About 1-butyl-3-[(10Z)-3,4-dihydroxy-7,11,14-trimethyl-2-methylidene-5-oxo-17-propan-2-yl-6-oxatetracyclo[10.7.0.03,8.014,18]nonadec-10-en-16-yl]urea

1-butyl-3-[(10Z)-3,4-dihydroxy-7,11,14-trimethyl-2-methylidene-5-oxo-17-propan-2-yl-6-oxatetracyclo[10.7.0.03,8.014,18]nonadec-10-en-16-yl]urea (PubChem CID 70184505) has the molecular formula C30H48N2O5 and a molecular weight of 516.72 g/mol. Its IUPAC name is 1-butyl-3-[(10Z)-3,4-dihydroxy-7,11,14-trimethyl-2-methylidene-5-oxo-17-propan-2-yl-6-oxatetracyclo[10.7.0.03,8.014,18]nonadec-10-en-16-yl]urea.

Molecular Properties

Compound Name1-butyl-3-[(10Z)-3,4-dihydroxy-7,11,14-trimethyl-2-methylidene-5-oxo-17-propan-2-yl-6-oxatetracyclo[10.7.0.03,8.014,18]nonadec-10-en-16-yl]urea
PubChem CID70184505
Molecular FormulaC30H48N2O5
Molecular Weight516.72 g/mol
Exact Mass516.36
IUPAC Name1-butyl-3-[(10Z)-3,4-dihydroxy-7,11,14-trimethyl-2-methylidene-5-oxo-17-propan-2-yl-6-oxatetracyclo[10.7.0.03,8.014,18]nonadec-10-en-16-yl]urea
SMILESC=C1C2CC3C(C(C)C)C(NC(=O)NCCCC)CC3(C)CC2/C(C)=C\CC2C(C)OC(=O)C(O)C12O
InChIInChI=1S/C30H48N2O5/c1-8-9-12-31-28(35)32-24-15-29(7)14-21-17(4)10-11-22-19(6)37-27(34)26(33)30(22,36)18(5)20(21)13-23(29)25(24)16(2)3/h10,16,19-26,33,36H,5,8-9,11-15H2,1-4,6-7H3,(H2,31,32,35)/b17-10-
InChIKeyZAHWTGHLLJISSB-YVLHZVERSA-N
XLogP4.34
TPSA107.89 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.72
LogP ≤ 54.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[(10Z)-3,4-dihydroxy-7,11,14-trimethyl-2-methylidene-5-oxo-17-propan-2-yl-6-oxatetracyclo[10.7.0.03,8.014,18]nonadec-10-en-16-yl]urea?
The IUPAC name of 1-butyl-3-[(10Z)-3,4-dihydroxy-7,11,14-trimethyl-2-methylidene-5-oxo-17-propan-2-yl-6-oxatetracyclo[10.7.0.03,8.014,18]nonadec-10-en-16-yl]urea (CID 70184505) is 1-butyl-3-[(10Z)-3,4-dihydroxy-7,11,14-trimethyl-2-methylidene-5-oxo-17-propan-2-yl-6-oxatetracyclo[10.7.0.03,8.014,18]nonadec-10-en-16-yl]urea.
What is the SMILES notation for 1-butyl-3-[(10Z)-3,4-dihydroxy-7,11,14-trimethyl-2-methylidene-5-oxo-17-propan-2-yl-6-oxatetracyclo[10.7.0.03,8.014,18]nonadec-10-en-16-yl]urea?
The canonical SMILES for 1-butyl-3-[(10Z)-3,4-dihydroxy-7,11,14-trimethyl-2-methylidene-5-oxo-17-propan-2-yl-6-oxatetracyclo[10.7.0.03,8.014,18]nonadec-10-en-16-yl]urea is C=C1C2CC3C(C(C)C)C(NC(=O)NCCCC)CC3(C)CC2/C(C)=C\CC2C(C)OC(=O)C(O)C12O.
What is the InChIKey of 1-butyl-3-[(10Z)-3,4-dihydroxy-7,11,14-trimethyl-2-methylidene-5-oxo-17-propan-2-yl-6-oxatetracyclo[10.7.0.03,8.014,18]nonadec-10-en-16-yl]urea?
The InChIKey is ZAHWTGHLLJISSB-YVLHZVERSA-N. The full InChI is InChI=1S/C30H48N2O5/c1-8-9-12-31-28(35)32-24-15-29(7)14-21-17(4)10-11-22-19(6)37-27(34)26(33)30(22,36)18(5)20(21)13-23(29)25(24)16(2)3/h10,16,19-26,33,36H,5,8-9,11-15H2,1-4,6-7H3,(H2,31,32,35)/b17-10-.
What are the key properties of 1-butyl-3-[(10Z)-3,4-dihydroxy-7,11,14-trimethyl-2-methylidene-5-oxo-17-propan-2-yl-6-oxatetracyclo[10.7.0.03,8.014,18]nonadec-10-en-16-yl]urea?
1-butyl-3-[(10Z)-3,4-dihydroxy-7,11,14-trimethyl-2-methylidene-5-oxo-17-propan-2-yl-6-oxatetracyclo[10.7.0.03,8.014,18]nonadec-10-en-16-yl]urea has a molecular weight of 516.72 g/mol, XLogP of 4.34, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[(10Z)-3,4-dihydroxy-7,11,14-trimethyl-2-methylidene-5-oxo-17-propan-2-yl-6-oxatetracyclo[10.7.0.03,8.014,18]nonadec-10-en-16-yl]urea is sourced from PubChem (CID 70184505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).