(8S,9S,13R,14S)-2-methoxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carboxamide

C20H25NO2 — CID 11483754

IUPAC(8S,9S,13R,14S)-2-methoxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carboxamide
SMILESCOc1cc2c(cc1C(N)=O)CC[C@@H]1[C@@H]2CC[C@]2(C)C=CC[C@@H]12
InChIInChI=1S/C20H25NO2/c1-20-8-3-4-17(20)14-6-5-12-10-16(19(21)22)18(23-2)11-15(12)13(14)7-9-20/h3,8,10-11,13-14,17H,4-7,9H2,1-2H3,(H2,21,22)/t13-,14+,17-,20-/m0/s1
InChIKeyYQJWOUQGXATDAE-ACNBBOPNSA-N
MW311.43 g/mol
LogP3.82
Rot. Bonds2

About (8S,9S,13R,14S)-2-methoxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carboxamide

(8S,9S,13R,14S)-2-methoxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carboxamide (PubChem CID 11483754) has the molecular formula C20H25NO2 and a molecular weight of 311.43 g/mol. Its IUPAC name is (8S,9S,13R,14S)-2-methoxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carboxamide.

Molecular Properties

Compound Name(8S,9S,13R,14S)-2-methoxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carboxamide
PubChem CID11483754
Molecular FormulaC20H25NO2
Molecular Weight311.43 g/mol
Exact Mass311.19
IUPAC Name(8S,9S,13R,14S)-2-methoxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carboxamide
SMILESCOc1cc2c(cc1C(N)=O)CC[C@@H]1[C@@H]2CC[C@]2(C)C=CC[C@@H]12
InChIInChI=1S/C20H25NO2/c1-20-8-3-4-17(20)14-6-5-12-10-16(19(21)22)18(23-2)11-15(12)13(14)7-9-20/h3,8,10-11,13-14,17H,4-7,9H2,1-2H3,(H2,21,22)/t13-,14+,17-,20-/m0/s1
InChIKeyYQJWOUQGXATDAE-ACNBBOPNSA-N
XLogP3.82
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.43
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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(3,5-Dimethylpiperidin-1-yl)-(3-methoxynaphthalen-2-yl)methanone
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2-Methoxy-17-methyleneestra-1,3,5(10)-triene-3-carboxamide
CID 11393208
3-[(E)-2-(4-tert-butylphenyl)ethenyl]-4-methoxybenzamide
CID 57396528
(8S,9S,13S,14S)-2-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3-carboxamide
CID 46882504
(4bS,8aR)-6-cyano-3-methoxy-N,4b,8,8-tetramethyl-7-oxo-9,10-dihydro-8aH-phenanthrene-2-carboxamide
CID 145982095
3-methoxy-N-(4-methylcyclohexyl)naphthalene-2-carboxamide
CID 4787086

Frequently Asked Questions

What is the IUPAC name of (8S,9S,13R,14S)-2-methoxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carboxamide?
The IUPAC name of (8S,9S,13R,14S)-2-methoxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carboxamide (CID 11483754) is (8S,9S,13R,14S)-2-methoxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carboxamide.
What is the SMILES notation for (8S,9S,13R,14S)-2-methoxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carboxamide?
The canonical SMILES for (8S,9S,13R,14S)-2-methoxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carboxamide is COc1cc2c(cc1C(N)=O)CC[C@@H]1[C@@H]2CC[C@]2(C)C=CC[C@@H]12.
What is the InChIKey of (8S,9S,13R,14S)-2-methoxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carboxamide?
The InChIKey is YQJWOUQGXATDAE-ACNBBOPNSA-N. The full InChI is InChI=1S/C20H25NO2/c1-20-8-3-4-17(20)14-6-5-12-10-16(19(21)22)18(23-2)11-15(12)13(14)7-9-20/h3,8,10-11,13-14,17H,4-7,9H2,1-2H3,(H2,21,22)/t13-,14+,17-,20-/m0/s1.
What are the key properties of (8S,9S,13R,14S)-2-methoxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carboxamide?
(8S,9S,13R,14S)-2-methoxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carboxamide has a molecular weight of 311.43 g/mol, XLogP of 3.82, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9S,13R,14S)-2-methoxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carboxamide is sourced from PubChem (CID 11483754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).