[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]urea

C20H30N2O — CID 25130105

IUPAC[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]urea
SMILESCC(C)c1ccc2c(c1)CC[C@H]1[C@](C)(NC(N)=O)CCC[C@]21C
InChIInChI=1S/C20H30N2O/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)22-18(21)23/h6,8,12-13,17H,5,7,9-11H2,1-4H3,(H3,21,22,23)/t17-,19-,20-/m1/s1
InChIKeyHAPQYDALJMTOLE-MISYRCLQSA-N
MW314.47 g/mol
LogP4.24
Rot. Bonds2

About [(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]urea

[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]urea (PubChem CID 25130105) has the molecular formula C20H30N2O and a molecular weight of 314.47 g/mol. Its IUPAC name is [(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]urea.

Molecular Properties

Compound Name[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]urea
PubChem CID25130105
Molecular FormulaC20H30N2O
Molecular Weight314.47 g/mol
Exact Mass314.24
IUPAC Name[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]urea
SMILESCC(C)c1ccc2c(c1)CC[C@H]1[C@](C)(NC(N)=O)CCC[C@]21C
InChIInChI=1S/C20H30N2O/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)22-18(21)23/h6,8,12-13,17H,5,7,9-11H2,1-4H3,(H3,21,22,23)/t17-,19-,20-/m1/s1
InChIKeyHAPQYDALJMTOLE-MISYRCLQSA-N
XLogP4.24
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.47
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of [(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]urea?
The IUPAC name of [(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]urea (CID 25130105) is [(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]urea.
What is the SMILES notation for [(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]urea?
The canonical SMILES for [(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]urea is CC(C)c1ccc2c(c1)CC[C@H]1[C@](C)(NC(N)=O)CCC[C@]21C.
What is the InChIKey of [(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]urea?
The InChIKey is HAPQYDALJMTOLE-MISYRCLQSA-N. The full InChI is InChI=1S/C20H30N2O/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)22-18(21)23/h6,8,12-13,17H,5,7,9-11H2,1-4H3,(H3,21,22,23)/t17-,19-,20-/m1/s1.
What are the key properties of [(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]urea?
[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]urea has a molecular weight of 314.47 g/mol, XLogP of 4.24, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]urea is sourced from PubChem (CID 25130105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).