1-cyclohexyl-3-[[(10R,13R,17R)-17-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl]methyl]urea

C27H46N2O2 — CID 17369942

IUPAC1-cyclohexyl-3-[[(10R,13R,17R)-17-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl]methyl]urea
SMILESC[C@@]12CCCCC1CCC1C2CC[C@]2(C)C1CC[C@]2(O)CNC(=O)NC1CCCCC1
InChIInChI=1S/C27H46N2O2/c1-25-15-7-6-8-19(25)11-12-21-22(25)13-16-26(2)23(21)14-17-27(26,31)18-28-24(30)29-20-9-4-3-5-10-20/h19-23,31H,3-18H2,1-2H3,(H2,28,29,30)/t19?,21?,22?,23?,25-,26-,27+/m1/s1
InChIKeyGAHNISWOWREBNY-MVUNVNANSA-N
MW430.68 g/mol
LogP5.78
Rot. Bonds3

About 1-cyclohexyl-3-[[(10R,13R,17R)-17-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl]methyl]urea

1-cyclohexyl-3-[[(10R,13R,17R)-17-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl]methyl]urea (PubChem CID 17369942) has the molecular formula C27H46N2O2 and a molecular weight of 430.68 g/mol. Its IUPAC name is 1-cyclohexyl-3-[[(10R,13R,17R)-17-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl]methyl]urea.

Molecular Properties

Compound Name1-cyclohexyl-3-[[(10R,13R,17R)-17-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl]methyl]urea
PubChem CID17369942
Molecular FormulaC27H46N2O2
Molecular Weight430.68 g/mol
Exact Mass430.36
IUPAC Name1-cyclohexyl-3-[[(10R,13R,17R)-17-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl]methyl]urea
SMILESC[C@@]12CCCCC1CCC1C2CC[C@]2(C)C1CC[C@]2(O)CNC(=O)NC1CCCCC1
InChIInChI=1S/C27H46N2O2/c1-25-15-7-6-8-19(25)11-12-21-22(25)13-16-26(2)23(21)14-17-27(26,31)18-28-24(30)29-20-9-4-3-5-10-20/h19-23,31H,3-18H2,1-2H3,(H2,28,29,30)/t19?,21?,22?,23?,25-,26-,27+/m1/s1
InChIKeyGAHNISWOWREBNY-MVUNVNANSA-N
XLogP5.78
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.68
LogP ≤ 55.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Analyze 1-cyclohexyl-3-[[(10R,13R,17R)-17-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl]methyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3-[[(10R,13R,17R)-17-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl]methyl]urea?
The IUPAC name of 1-cyclohexyl-3-[[(10R,13R,17R)-17-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl]methyl]urea (CID 17369942) is 1-cyclohexyl-3-[[(10R,13R,17R)-17-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl]methyl]urea.
What is the SMILES notation for 1-cyclohexyl-3-[[(10R,13R,17R)-17-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl]methyl]urea?
The canonical SMILES for 1-cyclohexyl-3-[[(10R,13R,17R)-17-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl]methyl]urea is C[C@@]12CCCCC1CCC1C2CC[C@]2(C)C1CC[C@]2(O)CNC(=O)NC1CCCCC1.
What is the InChIKey of 1-cyclohexyl-3-[[(10R,13R,17R)-17-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl]methyl]urea?
The InChIKey is GAHNISWOWREBNY-MVUNVNANSA-N. The full InChI is InChI=1S/C27H46N2O2/c1-25-15-7-6-8-19(25)11-12-21-22(25)13-16-26(2)23(21)14-17-27(26,31)18-28-24(30)29-20-9-4-3-5-10-20/h19-23,31H,3-18H2,1-2H3,(H2,28,29,30)/t19?,21?,22?,23?,25-,26-,27+/m1/s1.
What are the key properties of 1-cyclohexyl-3-[[(10R,13R,17R)-17-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl]methyl]urea?
1-cyclohexyl-3-[[(10R,13R,17R)-17-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl]methyl]urea has a molecular weight of 430.68 g/mol, XLogP of 5.78, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-[[(10R,13R,17R)-17-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl]methyl]urea is sourced from PubChem (CID 17369942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).