(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

C26H43NO2 — CID 134175642

IUPAC(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
SMILESCC1CCC2C(CCC3C2CCC2(C)C3CC[C@@H]2C(=O)N(C)C2CCOCC2)C1
InChIInChI=1S/C26H43NO2/c1-17-4-6-20-18(16-17)5-7-22-21(20)10-13-26(2)23(22)8-9-24(26)25(28)27(3)19-11-14-29-15-12-19/h17-24H,4-16H2,1-3H3/t17?,18?,20?,21?,22?,23?,24-,26?/m1/s1
InChIKeyCNHMDFYYZZTKRM-IQOHGMOGSA-N
MW401.64 g/mol
LogP5.53
Rot. Bonds2

About (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

(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 (PubChem CID 134175642) has the molecular formula C26H43NO2 and a molecular weight of 401.64 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID134175642
Molecular FormulaC26H43NO2
Molecular Weight401.64 g/mol
Exact Mass401.33
IUPAC Name(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
SMILESCC1CCC2C(CCC3C2CCC2(C)C3CC[C@@H]2C(=O)N(C)C2CCOCC2)C1
InChIInChI=1S/C26H43NO2/c1-17-4-6-20-18(16-17)5-7-22-21(20)10-13-26(2)23(22)8-9-24(26)25(28)27(3)19-11-14-29-15-12-19/h17-24H,4-16H2,1-3H3/t17?,18?,20?,21?,22?,23?,24-,26?/m1/s1
InChIKeyCNHMDFYYZZTKRM-IQOHGMOGSA-N
XLogP5.53
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.64
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (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 with MolForge

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Related Compounds

(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
N,3,13-trimethyl-N-phenyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene-17-carboxamide
CID 145442912
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
2-bromo-1-[(3S,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]ethanone
CID 166839719
(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
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
(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
(3,5-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
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
3,13-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
(Z)-2-amino-3-[amino-[2-(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-oxoethyl]amino]prop-2-enamide;ethane
CID 144966371

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1CCC2C(CCC3C2CCC2(C)C3CC[C@@H]2C(=O)N(C)C2CCOCC2)C1.
What is the InChIKey of (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?
The InChIKey is CNHMDFYYZZTKRM-IQOHGMOGSA-N. The full InChI is InChI=1S/C26H43NO2/c1-17-4-6-20-18(16-17)5-7-22-21(20)10-13-26(2)23(22)8-9-24(26)25(28)27(3)19-11-14-29-15-12-19/h17-24H,4-16H2,1-3H3/t17?,18?,20?,21?,22?,23?,24-,26?/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 401.64 g/mol, XLogP of 5.53, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 134175642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).