(8S,9S,13S,14S)-2-methoxy-13-methyl-17-methylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3-carboxamide

C21H27NO2 — CID 11393208

IUPAC(8S,9S,13S,14S)-2-methoxy-13-methyl-17-methylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3-carboxamide
SMILESC=C1CC[C@H]2[C@@H]3CCc4cc(C(N)=O)c(OC)cc4[C@H]3CC[C@]12C
InChIInChI=1S/C21H27NO2/c1-12-4-7-18-15-6-5-13-10-17(20(22)23)19(24-3)11-16(13)14(15)8-9-21(12,18)2/h10-11,14-15,18H,1,4-9H2,2-3H3,(H2,22,23)/t14-,15+,18-,21+/m0/s1
InChIKeyRUNRGCSTWODXJD-WWKQJJJLSA-N
MW325.45 g/mol
LogP4.21
Rot. Bonds2

About (8S,9S,13S,14S)-2-methoxy-13-methyl-17-methylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3-carboxamide

(8S,9S,13S,14S)-2-methoxy-13-methyl-17-methylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3-carboxamide (PubChem CID 11393208) has the molecular formula C21H27NO2 and a molecular weight of 325.45 g/mol. Its IUPAC name is (8S,9S,13S,14S)-2-methoxy-13-methyl-17-methylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3-carboxamide.

Molecular Properties

Compound Name(8S,9S,13S,14S)-2-methoxy-13-methyl-17-methylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3-carboxamide
PubChem CID11393208
Molecular FormulaC21H27NO2
Molecular Weight325.45 g/mol
Exact Mass325.20
IUPAC Name(8S,9S,13S,14S)-2-methoxy-13-methyl-17-methylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3-carboxamide
SMILESC=C1CC[C@H]2[C@@H]3CCc4cc(C(N)=O)c(OC)cc4[C@H]3CC[C@]12C
InChIInChI=1S/C21H27NO2/c1-12-4-7-18-15-6-5-13-10-17(20(22)23)19(24-3)11-16(13)14(15)8-9-21(12,18)2/h10-11,14-15,18H,1,4-9H2,2-3H3,(H2,22,23)/t14-,15+,18-,21+/m0/s1
InChIKeyRUNRGCSTWODXJD-WWKQJJJLSA-N
XLogP4.21
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.45
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (8S,9S,13S,14S)-2-methoxy-13-methyl-17-methylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8S,9S,13S,14S)-2-methoxy-13-methyl-17-methylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3-carboxamide?
The IUPAC name of (8S,9S,13S,14S)-2-methoxy-13-methyl-17-methylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3-carboxamide (CID 11393208) is (8S,9S,13S,14S)-2-methoxy-13-methyl-17-methylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3-carboxamide.
What is the SMILES notation for (8S,9S,13S,14S)-2-methoxy-13-methyl-17-methylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3-carboxamide?
The canonical SMILES for (8S,9S,13S,14S)-2-methoxy-13-methyl-17-methylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3-carboxamide is C=C1CC[C@H]2[C@@H]3CCc4cc(C(N)=O)c(OC)cc4[C@H]3CC[C@]12C.
What is the InChIKey of (8S,9S,13S,14S)-2-methoxy-13-methyl-17-methylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3-carboxamide?
The InChIKey is RUNRGCSTWODXJD-WWKQJJJLSA-N. The full InChI is InChI=1S/C21H27NO2/c1-12-4-7-18-15-6-5-13-10-17(20(22)23)19(24-3)11-16(13)14(15)8-9-21(12,18)2/h10-11,14-15,18H,1,4-9H2,2-3H3,(H2,22,23)/t14-,15+,18-,21+/m0/s1.
What are the key properties of (8S,9S,13S,14S)-2-methoxy-13-methyl-17-methylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3-carboxamide?
(8S,9S,13S,14S)-2-methoxy-13-methyl-17-methylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3-carboxamide has a molecular weight of 325.45 g/mol, XLogP of 4.21, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9S,13S,14S)-2-methoxy-13-methyl-17-methylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3-carboxamide is sourced from PubChem (CID 11393208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).