[(8R,9S,13S,14S)-2-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]urea

C20H26N2O3 — CID 46882654

IUPAC[(8R,9S,13S,14S)-2-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]urea
SMILESCOc1cc2c(cc1NC(N)=O)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C20H26N2O3/c1-20-8-7-12-13(15(20)5-6-18(20)23)4-3-11-9-16(22-19(21)24)17(25-2)10-14(11)12/h9-10,12-13,15H,3-8H2,1-2H3,(H3,21,22,24)/t12-,13+,15-,20-/m0/s1
InChIKeyAIHISFRJMKGSQU-OOVWBHHBSA-N
MW342.44 g/mol
LogP3.61
Rot. Bonds2

About [(8R,9S,13S,14S)-2-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]urea

[(8R,9S,13S,14S)-2-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]urea (PubChem CID 46882654) has the molecular formula C20H26N2O3 and a molecular weight of 342.44 g/mol. Its IUPAC name is [(8R,9S,13S,14S)-2-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]urea.

Molecular Properties

Compound Name[(8R,9S,13S,14S)-2-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]urea
PubChem CID46882654
Molecular FormulaC20H26N2O3
Molecular Weight342.44 g/mol
Exact Mass342.19
IUPAC Name[(8R,9S,13S,14S)-2-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]urea
SMILESCOc1cc2c(cc1NC(N)=O)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C20H26N2O3/c1-20-8-7-12-13(15(20)5-6-18(20)23)4-3-11-9-16(22-19(21)24)17(25-2)10-14(11)12/h9-10,12-13,15H,3-8H2,1-2H3,(H3,21,22,24)/t12-,13+,15-,20-/m0/s1
InChIKeyAIHISFRJMKGSQU-OOVWBHHBSA-N
XLogP3.61
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze [(8R,9S,13S,14S)-2-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]urea with MolForge

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Related Compounds

1-(2,3-dihydro-1H-inden-5-yl)-3-(2-methoxy-5-methylphenyl)urea
CID 17282409
3-Amino-17-methylene-2-methoxyestra-1,3,5(10)-triene
CID 46882565
N-[(8R,9S,13S,14S)-2-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]formamide
CID 46882569
4-tert-butyl-N-(3-methoxy-5,6,7,8-tetrahydro-2-naphthalenyl)benzamide
CID 1122084
N-(3-methoxy-5,6,7,8-tetrahydro-2-naphthalenyl)-2,2-diphenylacetamide
CID 2287921
(8S,9S,13S,14S,17E)-17-ethylidene-2-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-amine
CID 46882566
N-[(8S,9S,13S,14S)-2-methoxy-13-methyl-17-methylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]formamide
CID 46882610
N-[(8S,9S,13S,14S,17E)-17-ethylidene-2-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]formamide
CID 46882611
N-[(8S,9S,13R,14S,17S)-2-methoxy-13,17-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]formamide
CID 46882613
[(8R,9S,13S,14S)-2-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]cyanamide
CID 46882656
[(8R,9S,13S,14S,17S)-17-hydroxy-2-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]cyanamide
CID 46882658
[(8R,9S,13S,14S,17S)-17-hydroxy-2-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]urea
CID 46882700

Frequently Asked Questions

What is the IUPAC name of [(8R,9S,13S,14S)-2-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]urea?
The IUPAC name of [(8R,9S,13S,14S)-2-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]urea (CID 46882654) is [(8R,9S,13S,14S)-2-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]urea.
What is the SMILES notation for [(8R,9S,13S,14S)-2-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]urea?
The canonical SMILES for [(8R,9S,13S,14S)-2-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]urea is COc1cc2c(cc1NC(N)=O)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12.
What is the InChIKey of [(8R,9S,13S,14S)-2-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]urea?
The InChIKey is AIHISFRJMKGSQU-OOVWBHHBSA-N. The full InChI is InChI=1S/C20H26N2O3/c1-20-8-7-12-13(15(20)5-6-18(20)23)4-3-11-9-16(22-19(21)24)17(25-2)10-14(11)12/h9-10,12-13,15H,3-8H2,1-2H3,(H3,21,22,24)/t12-,13+,15-,20-/m0/s1.
What are the key properties of [(8R,9S,13S,14S)-2-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]urea?
[(8R,9S,13S,14S)-2-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]urea has a molecular weight of 342.44 g/mol, XLogP of 3.61, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(8R,9S,13S,14S)-2-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]urea is sourced from PubChem (CID 46882654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).