N-[(8S,9S,13S,14S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-2-yl]formamide

C19H25NO2 — CID 46228163

IUPACN-[(8S,9S,13S,14S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-2-yl]formamide
SMILESC[C@@]12CCC[C@H]1[C@@H]1CCc3cc(O)c(NC=O)cc3[C@H]1CC2
InChIInChI=1S/C19H25NO2/c1-19-7-2-3-16(19)14-5-4-12-9-18(22)17(20-11-21)10-15(12)13(14)6-8-19/h9-11,13-14,16,22H,2-8H2,1H3,(H,20,21)/t13-,14+,16-,19-/m0/s1
InChIKeyDYFCAFGQZNSPOB-MVWRLGRASA-N
MW299.41 g/mol
LogP4.21
Rot. Bonds2

About N-[(8S,9S,13S,14S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-2-yl]formamide

N-[(8S,9S,13S,14S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-2-yl]formamide (PubChem CID 46228163) has the molecular formula C19H25NO2 and a molecular weight of 299.41 g/mol. Its IUPAC name is N-[(8S,9S,13S,14S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-2-yl]formamide.

Molecular Properties

Compound NameN-[(8S,9S,13S,14S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-2-yl]formamide
PubChem CID46228163
Molecular FormulaC19H25NO2
Molecular Weight299.41 g/mol
Exact Mass299.19
IUPAC NameN-[(8S,9S,13S,14S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-2-yl]formamide
SMILESC[C@@]12CCC[C@H]1[C@@H]1CCc3cc(O)c(NC=O)cc3[C@H]1CC2
InChIInChI=1S/C19H25NO2/c1-19-7-2-3-16(19)14-5-4-12-9-18(22)17(20-11-21)10-15(12)13(14)6-8-19/h9-11,13-14,16,22H,2-8H2,1H3,(H,20,21)/t13-,14+,16-,19-/m0/s1
InChIKeyDYFCAFGQZNSPOB-MVWRLGRASA-N
XLogP4.21
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.41
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-[(8S,9S,13S,14S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-2-yl]formamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-Aminoestra-1,3,5(10)-triene-3,17beta-diol
CID 238387
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
2-Ethylaminoestradiol
CID 384235
2-(Ethylamino)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 495940
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
N-[(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]formamide
CID 46882701
[2-[[(8R,9S,13S,14S)-3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-2-yl]amino]-2-oxoethyl] selenocyanate
CID 168276395
(8S,9S,13S,14S)-13-methyl-2-(methylamino)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol
CID 46228079
(8S,9S,13S,14S)-2-(dimethylamino)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol;hydrochloride
CID 46228154
N-(3-hydroxy-9H-fluoren-2-yl)acetamide
CID 15794

Frequently Asked Questions

What is the IUPAC name of N-[(8S,9S,13S,14S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-2-yl]formamide?
The IUPAC name of N-[(8S,9S,13S,14S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-2-yl]formamide (CID 46228163) is N-[(8S,9S,13S,14S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-2-yl]formamide.
What is the SMILES notation for N-[(8S,9S,13S,14S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-2-yl]formamide?
The canonical SMILES for N-[(8S,9S,13S,14S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-2-yl]formamide is C[C@@]12CCC[C@H]1[C@@H]1CCc3cc(O)c(NC=O)cc3[C@H]1CC2.
What is the InChIKey of N-[(8S,9S,13S,14S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-2-yl]formamide?
The InChIKey is DYFCAFGQZNSPOB-MVWRLGRASA-N. The full InChI is InChI=1S/C19H25NO2/c1-19-7-2-3-16(19)14-5-4-12-9-18(22)17(20-11-21)10-15(12)13(14)6-8-19/h9-11,13-14,16,22H,2-8H2,1H3,(H,20,21)/t13-,14+,16-,19-/m0/s1.
What are the key properties of N-[(8S,9S,13S,14S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-2-yl]formamide?
N-[(8S,9S,13S,14S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-2-yl]formamide has a molecular weight of 299.41 g/mol, XLogP of 4.21, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(8S,9S,13S,14S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-2-yl]formamide is sourced from PubChem (CID 46228163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).