[(8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]urea

C20H32N2O2 — CID 154119324

IUPAC[(8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]urea
SMILESC[C@]12CCC(O)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(NC(N)=O)CC[C@@H]12
InChIInChI=1S/C20H32N2O2/c1-19-9-7-13(23)11-12(19)3-4-14-15-5-6-17(22-18(21)24)20(15,2)10-8-16(14)19/h3,13-17,23H,4-11H2,1-2H3,(H3,21,22,24)/t13?,14-,15-,16-,17?,19-,20-/m0/s1
InChIKeyFKTHOXRGDBWDCL-RUQPPXTISA-N
MW332.49 g/mol
LogP3.35
Rot. Bonds1

About [(8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]urea

[(8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]urea (PubChem CID 154119324) has the molecular formula C20H32N2O2 and a molecular weight of 332.49 g/mol. Its IUPAC name is [(8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]urea.

Molecular Properties

Compound Name[(8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]urea
PubChem CID154119324
Molecular FormulaC20H32N2O2
Molecular Weight332.49 g/mol
Exact Mass332.25
IUPAC Name[(8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]urea
SMILESC[C@]12CCC(O)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(NC(N)=O)CC[C@@H]12
InChIInChI=1S/C20H32N2O2/c1-19-9-7-13(23)11-12(19)3-4-14-15-5-6-17(22-18(21)24)20(15,2)10-8-16(14)19/h3,13-17,23H,4-11H2,1-2H3,(H3,21,22,24)/t13?,14-,15-,16-,17?,19-,20-/m0/s1
InChIKeyFKTHOXRGDBWDCL-RUQPPXTISA-N
XLogP3.35
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.49
LogP ≤ 53.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [(8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]urea with MolForge

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Related Compounds

(3S,8R,9S,10R,13S,14S,17S)-17-(hydroxyamino)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 87650155
17-(cyclopropylamino)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 23288048
(3S,8S,9R,10R,13S,14R,17R)-17-amino-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 7235978
(10R,13S)-17-amino-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 17369985
(3S,8R,9S,10R,13S,14S,17R)-17-(ethylamino)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 99575731
(3R,8R,9S,10R,13S,14S,17R)-17-(ethylamino)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 99575733
N-[(3S,10R,13S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-methylboronamidic acid
CID 59821427
(3R,8R,9R,10R,13S,14R,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carbohydrazide
CID 124921673
(3S,10R,13S,17S)-17-bromo-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 134934576
(3R,8R,9S,10R,13R,14R,17R)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 968809
(3S,8R,9R,10R,13R,14S,17R)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 163018791
(3S,8R,9R,10R,13S,14R,17S)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 11872753

Frequently Asked Questions

What is the IUPAC name of [(8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]urea?
The IUPAC name of [(8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]urea (CID 154119324) is [(8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]urea.
What is the SMILES notation for [(8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]urea?
The canonical SMILES for [(8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]urea is C[C@]12CCC(O)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(NC(N)=O)CC[C@@H]12.
What is the InChIKey of [(8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]urea?
The InChIKey is FKTHOXRGDBWDCL-RUQPPXTISA-N. The full InChI is InChI=1S/C20H32N2O2/c1-19-9-7-13(23)11-12(19)3-4-14-15-5-6-17(22-18(21)24)20(15,2)10-8-16(14)19/h3,13-17,23H,4-11H2,1-2H3,(H3,21,22,24)/t13?,14-,15-,16-,17?,19-,20-/m0/s1.
What are the key properties of [(8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]urea?
[(8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]urea has a molecular weight of 332.49 g/mol, XLogP of 3.35, 1 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]urea is sourced from PubChem (CID 154119324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).