(7-hydroxy-1,2,6,6,10,17,20-heptamethyl-12-oxo-17-tetracyclo[12.8.0.05,10.015,20]docos-13-enyl)urea

C30H50N2O3 — CID 123900366

IUPAC(7-hydroxy-1,2,6,6,10,17,20-heptamethyl-12-oxo-17-tetracyclo[12.8.0.05,10.015,20]docos-13-enyl)urea
SMILESCC1CCC2C(C)(CCC(O)C2(C)C)CC(=O)C=C2C3CC(C)(NC(N)=O)CCC3(C)CCC21C
InChIInChI=1S/C30H50N2O3/c1-19-8-9-23-26(2,3)24(34)10-11-28(23,5)17-20(33)16-21-22-18-29(6,32-25(31)35)14-12-27(22,4)13-15-30(19,21)7/h16,19,22-24,34H,8-15,17-18H2,1-7H3,(H3,31,32,35)
InChIKeyAHQAWTTUIRSLSO-UHFFFAOYSA-N
MW486.74 g/mol
LogP6.14
Rot. Bonds1

About (7-hydroxy-1,2,6,6,10,17,20-heptamethyl-12-oxo-17-tetracyclo[12.8.0.05,10.015,20]docos-13-enyl)urea

(7-hydroxy-1,2,6,6,10,17,20-heptamethyl-12-oxo-17-tetracyclo[12.8.0.05,10.015,20]docos-13-enyl)urea (PubChem CID 123900366) has the molecular formula C30H50N2O3 and a molecular weight of 486.74 g/mol. Its IUPAC name is (7-hydroxy-1,2,6,6,10,17,20-heptamethyl-12-oxo-17-tetracyclo[12.8.0.05,10.015,20]docos-13-enyl)urea.

Molecular Properties

Compound Name(7-hydroxy-1,2,6,6,10,17,20-heptamethyl-12-oxo-17-tetracyclo[12.8.0.05,10.015,20]docos-13-enyl)urea
PubChem CID123900366
Molecular FormulaC30H50N2O3
Molecular Weight486.74 g/mol
Exact Mass486.38
IUPAC Name(7-hydroxy-1,2,6,6,10,17,20-heptamethyl-12-oxo-17-tetracyclo[12.8.0.05,10.015,20]docos-13-enyl)urea
SMILESCC1CCC2C(C)(CCC(O)C2(C)C)CC(=O)C=C2C3CC(C)(NC(N)=O)CCC3(C)CCC21C
InChIInChI=1S/C30H50N2O3/c1-19-8-9-23-26(2,3)24(34)10-11-28(23,5)17-20(33)16-21-22-18-29(6,32-25(31)35)14-12-27(22,4)13-15-30(19,21)7/h16,19,22-24,34H,8-15,17-18H2,1-7H3,(H3,31,32,35)
InChIKeyAHQAWTTUIRSLSO-UHFFFAOYSA-N
XLogP6.14
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.74
LogP ≤ 56.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (7-hydroxy-1,2,6,6,10,17,20-heptamethyl-12-oxo-17-tetracyclo[12.8.0.05,10.015,20]docos-13-enyl)urea?
The IUPAC name of (7-hydroxy-1,2,6,6,10,17,20-heptamethyl-12-oxo-17-tetracyclo[12.8.0.05,10.015,20]docos-13-enyl)urea (CID 123900366) is (7-hydroxy-1,2,6,6,10,17,20-heptamethyl-12-oxo-17-tetracyclo[12.8.0.05,10.015,20]docos-13-enyl)urea.
What is the SMILES notation for (7-hydroxy-1,2,6,6,10,17,20-heptamethyl-12-oxo-17-tetracyclo[12.8.0.05,10.015,20]docos-13-enyl)urea?
The canonical SMILES for (7-hydroxy-1,2,6,6,10,17,20-heptamethyl-12-oxo-17-tetracyclo[12.8.0.05,10.015,20]docos-13-enyl)urea is CC1CCC2C(C)(CCC(O)C2(C)C)CC(=O)C=C2C3CC(C)(NC(N)=O)CCC3(C)CCC21C.
What is the InChIKey of (7-hydroxy-1,2,6,6,10,17,20-heptamethyl-12-oxo-17-tetracyclo[12.8.0.05,10.015,20]docos-13-enyl)urea?
The InChIKey is AHQAWTTUIRSLSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H50N2O3/c1-19-8-9-23-26(2,3)24(34)10-11-28(23,5)17-20(33)16-21-22-18-29(6,32-25(31)35)14-12-27(22,4)13-15-30(19,21)7/h16,19,22-24,34H,8-15,17-18H2,1-7H3,(H3,31,32,35).
What are the key properties of (7-hydroxy-1,2,6,6,10,17,20-heptamethyl-12-oxo-17-tetracyclo[12.8.0.05,10.015,20]docos-13-enyl)urea?
(7-hydroxy-1,2,6,6,10,17,20-heptamethyl-12-oxo-17-tetracyclo[12.8.0.05,10.015,20]docos-13-enyl)urea has a molecular weight of 486.74 g/mol, XLogP of 6.14, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7-hydroxy-1,2,6,6,10,17,20-heptamethyl-12-oxo-17-tetracyclo[12.8.0.05,10.015,20]docos-13-enyl)urea is sourced from PubChem (CID 123900366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).