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

C21H27NO2 — CID 46882610

IUPACN-[(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
SMILESC=C1CC[C@H]2[C@@H]3CCc4cc(NC=O)c(OC)cc4[C@H]3CC[C@]12C
InChIInChI=1S/C21H27NO2/c1-13-4-7-18-16-6-5-14-10-19(22-12-23)20(24-3)11-17(14)15(16)8-9-21(13,18)2/h10-12,15-16,18H,1,4-9H2,2-3H3,(H,22,23)/t15-,16+,18-,21+/m0/s1
InChIKeyZINHNXNGQOHZSL-ONFYXGJMSA-N
MW325.45 g/mol
LogP4.68
Rot. Bonds3

About 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

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 (PubChem CID 46882610) has the molecular formula C21H27NO2 and a molecular weight of 325.45 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID46882610
Molecular FormulaC21H27NO2
Molecular Weight325.45 g/mol
Exact Mass325.20
IUPAC NameN-[(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
SMILESC=C1CC[C@H]2[C@@H]3CCc4cc(NC=O)c(OC)cc4[C@H]3CC[C@]12C
InChIInChI=1S/C21H27NO2/c1-13-4-7-18-16-6-5-14-10-19(22-12-23)20(24-3)11-17(14)15(16)8-9-21(13,18)2/h10-12,15-16,18H,1,4-9H2,2-3H3,(H,22,23)/t15-,16+,18-,21+/m0/s1
InChIKeyZINHNXNGQOHZSL-ONFYXGJMSA-N
XLogP4.68
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.45
LogP ≤ 54.68
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'}

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C1CC[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)-2-methoxy-13-methyl-17-methylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]formamide?
The InChIKey is ZINHNXNGQOHZSL-ONFYXGJMSA-N. The full InChI is InChI=1S/C21H27NO2/c1-13-4-7-18-16-6-5-14-10-19(22-12-23)20(24-3)11-17(14)15(16)8-9-21(13,18)2/h10-12,15-16,18H,1,4-9H2,2-3H3,(H,22,23)/t15-,16+,18-,21+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 325.45 g/mol, XLogP of 4.68, 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)-2-methoxy-13-methyl-17-methylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]formamide is sourced from PubChem (CID 46882610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).