(8R)-3,13-dimethyl-N-(oxan-4-yl)-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene-17-carboxamide

C25H41NO2 — CID 170198665

IUPAC(8R)-3,13-dimethyl-N-(oxan-4-yl)-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene-17-carboxamide
SMILESCC1CCC2C(CC[C@@H]3C2CCC2(C)C(C(=O)NC4CCOCC4)CCC32)C1
InChIInChI=1S/C25H41NO2/c1-16-3-5-19-17(15-16)4-6-21-20(19)9-12-25(2)22(21)7-8-23(25)24(27)26-18-10-13-28-14-11-18/h16-23H,3-15H2,1-2H3,(H,26,27)/t16?,17?,19?,20?,21-,22?,23?,25?/m1/s1
InChIKeyYKFZUGJMZSTABI-CGPJSAFDSA-N
MW387.61 g/mol
LogP5.19
Rot. Bonds2

About (8R)-3,13-dimethyl-N-(oxan-4-yl)-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene-17-carboxamide

(8R)-3,13-dimethyl-N-(oxan-4-yl)-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene-17-carboxamide (PubChem CID 170198665) has the molecular formula C25H41NO2 and a molecular weight of 387.61 g/mol. Its IUPAC name is (8R)-3,13-dimethyl-N-(oxan-4-yl)-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene-17-carboxamide.

Molecular Properties

Compound Name(8R)-3,13-dimethyl-N-(oxan-4-yl)-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene-17-carboxamide
PubChem CID170198665
Molecular FormulaC25H41NO2
Molecular Weight387.61 g/mol
Exact Mass387.31
IUPAC Name(8R)-3,13-dimethyl-N-(oxan-4-yl)-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene-17-carboxamide
SMILESCC1CCC2C(CC[C@@H]3C2CCC2(C)C(C(=O)NC4CCOCC4)CCC32)C1
InChIInChI=1S/C25H41NO2/c1-16-3-5-19-17(15-16)4-6-21-20(19)9-12-25(2)22(21)7-8-23(25)24(27)26-18-10-13-28-14-11-18/h16-23H,3-15H2,1-2H3,(H,26,27)/t16?,17?,19?,20?,21-,22?,23?,25?/m1/s1
InChIKeyYKFZUGJMZSTABI-CGPJSAFDSA-N
XLogP5.19
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.61
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (8R)-3,13-dimethyl-N-(oxan-4-yl)-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene-17-carboxamide with MolForge

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Related Compounds

(17S)-N,3,13-trimethyl-N-(oxan-4-yl)-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene-17-carboxamide
CID 134175642
3,13-dimethyl-N-phenyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene-17-carboxamide
CID 134175647
(3R,5R,8R,9R,10S,13S,14S,17S)-N-cyclohexyl-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carboxamide
CID 134175633
(3,5-difluorophenyl)-(3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)methanone;ethane
CID 145087733
3-(dimethylamino)-1-[(3S,5R,8R,10S,13S,17S)-3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]propan-1-one
CID 154969108
2-[amino(methyl)amino]-1-(3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)ethanone
CID 155007150
1-(3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)-2-(methoxymethylamino)ethanone
CID 154649669
(3,5-dimethoxyphenyl)-(3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)methanone
CID 145087767
(3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)-(4-ethylphenyl)methanone
CID 145087720
3,13-dimethyl-N-(pyridin-2-ylmethyl)-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene-17-carboxamide
CID 134175072
1,3-benzodioxol-5-yl-(3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)methanone
CID 145087732
[(3S,5R,8R,9R,10S,13S,14S,17S)-3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]-(1-methylimidazol-2-yl)methanone
CID 163898397

Frequently Asked Questions

What is the IUPAC name of (8R)-3,13-dimethyl-N-(oxan-4-yl)-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene-17-carboxamide?
The IUPAC name of (8R)-3,13-dimethyl-N-(oxan-4-yl)-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene-17-carboxamide (CID 170198665) is (8R)-3,13-dimethyl-N-(oxan-4-yl)-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene-17-carboxamide.
What is the SMILES notation for (8R)-3,13-dimethyl-N-(oxan-4-yl)-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene-17-carboxamide?
The canonical SMILES for (8R)-3,13-dimethyl-N-(oxan-4-yl)-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene-17-carboxamide is CC1CCC2C(CC[C@@H]3C2CCC2(C)C(C(=O)NC4CCOCC4)CCC32)C1.
What is the InChIKey of (8R)-3,13-dimethyl-N-(oxan-4-yl)-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene-17-carboxamide?
The InChIKey is YKFZUGJMZSTABI-CGPJSAFDSA-N. The full InChI is InChI=1S/C25H41NO2/c1-16-3-5-19-17(15-16)4-6-21-20(19)9-12-25(2)22(21)7-8-23(25)24(27)26-18-10-13-28-14-11-18/h16-23H,3-15H2,1-2H3,(H,26,27)/t16?,17?,19?,20?,21-,22?,23?,25?/m1/s1.
What are the key properties of (8R)-3,13-dimethyl-N-(oxan-4-yl)-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene-17-carboxamide?
(8R)-3,13-dimethyl-N-(oxan-4-yl)-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene-17-carboxamide has a molecular weight of 387.61 g/mol, XLogP of 5.19, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8R)-3,13-dimethyl-N-(oxan-4-yl)-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene-17-carboxamide is sourced from PubChem (CID 170198665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).