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

C22H29NO2 — CID 46882611

IUPACN-[(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
SMILESC/C=C1\CC[C@H]2[C@@H]3CCc4cc(NC=O)c(OC)cc4[C@H]3CC[C@]12C
InChIInChI=1S/C22H29NO2/c1-4-15-6-8-19-17-7-5-14-11-20(23-13-24)21(25-3)12-18(14)16(17)9-10-22(15,19)2/h4,11-13,16-17,19H,5-10H2,1-3H3,(H,23,24)/b15-4+/t16-,17+,19-,22+/m0/s1
InChIKeyIABXYILWTDVBQZ-REMSLAHMSA-N
MW339.48 g/mol
LogP5.07
Rot. Bonds3

About 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

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 (PubChem CID 46882611) has the molecular formula C22H29NO2 and a molecular weight of 339.48 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID46882611
Molecular FormulaC22H29NO2
Molecular Weight339.48 g/mol
Exact Mass339.22
IUPAC NameN-[(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
SMILESC/C=C1\CC[C@H]2[C@@H]3CCc4cc(NC=O)c(OC)cc4[C@H]3CC[C@]12C
InChIInChI=1S/C22H29NO2/c1-4-15-6-8-19-17-7-5-14-11-20(23-13-24)21(25-3)12-18(14)16(17)9-10-22(15,19)2/h4,11-13,16-17,19H,5-10H2,1-3H3,(H,23,24)/b15-4+/t16-,17+,19-,22+/m0/s1
InChIKeyIABXYILWTDVBQZ-REMSLAHMSA-N
XLogP5.07
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.48
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
N-[2-[3-(3-acetamidophenyl)-7-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]ethyl]acetamide
CID 44582903
(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,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]urea
CID 46882654
[(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
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
(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C/C=C1\CC[C@H]2[C@@H]3CCc4cc(NC=O)c(OC)cc4[C@H]3CC[C@]12C.
What is the InChIKey of 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?
The InChIKey is IABXYILWTDVBQZ-REMSLAHMSA-N. The full InChI is InChI=1S/C22H29NO2/c1-4-15-6-8-19-17-7-5-14-11-20(23-13-24)21(25-3)12-18(14)16(17)9-10-22(15,19)2/h4,11-13,16-17,19H,5-10H2,1-3H3,(H,23,24)/b15-4+/t16-,17+,19-,22+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 339.48 g/mol, XLogP of 5.07, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 46882611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).