N-[(1S)-1-[(1S,4aS,4bR,6aR,8R,10aS,12aS)-8-(ethoxymethyl)-8-hydroxy-12a-methyl-1,2,3,4,4a,4b,5,6,6a,7,9,10,10a,10b,11,12-hexadecahydrochrysen-1-yl]ethyl]-2,4-difluorobenzamide

C31H45F2NO3 — CID 155438217

IUPACN-[(1S)-1-[(1S,4aS,4bR,6aR,8R,10aS,12aS)-8-(ethoxymethyl)-8-hydroxy-12a-methyl-1,2,3,4,4a,4b,5,6,6a,7,9,10,10a,10b,11,12-hexadecahydrochrysen-1-yl]ethyl]-2,4-difluorobenzamide
SMILESCCOC[C@@]1(O)CC[C@@H]2C3CC[C@]4(C)[C@@H]([C@H](C)NC(=O)c5ccc(F)cc5F)CCC[C@H]4[C@@H]3CC[C@@H]2C1
InChIInChI=1S/C31H45F2NO3/c1-4-37-18-31(36)15-13-22-20(17-31)8-10-24-23(22)12-14-30(3)26(6-5-7-27(24)30)19(2)34-29(35)25-11-9-21(32)16-28(25)33/h9,11,16,19-20,22-24,26-27,36H,4-8,10,12-15,17-18H2,1-3H3,(H,34,35)/t19-,20+,22-,23?,24+,26+,27-,30+,31+/m0/s1
InChIKeyGDWSFXKPRQQOSC-YGNCFYPUSA-N
MW517.70 g/mol
LogP6.51
Rot. Bonds6

About N-[(1S)-1-[(1S,4aS,4bR,6aR,8R,10aS,12aS)-8-(ethoxymethyl)-8-hydroxy-12a-methyl-1,2,3,4,4a,4b,5,6,6a,7,9,10,10a,10b,11,12-hexadecahydrochrysen-1-yl]ethyl]-2,4-difluorobenzamide

N-[(1S)-1-[(1S,4aS,4bR,6aR,8R,10aS,12aS)-8-(ethoxymethyl)-8-hydroxy-12a-methyl-1,2,3,4,4a,4b,5,6,6a,7,9,10,10a,10b,11,12-hexadecahydrochrysen-1-yl]ethyl]-2,4-difluorobenzamide (PubChem CID 155438217) has the molecular formula C31H45F2NO3 and a molecular weight of 517.70 g/mol. Its IUPAC name is N-[(1S)-1-[(1S,4aS,4bR,6aR,8R,10aS,12aS)-8-(ethoxymethyl)-8-hydroxy-12a-methyl-1,2,3,4,4a,4b,5,6,6a,7,9,10,10a,10b,11,12-hexadecahydrochrysen-1-yl]ethyl]-2,4-difluorobenzamide.

Molecular Properties

Compound NameN-[(1S)-1-[(1S,4aS,4bR,6aR,8R,10aS,12aS)-8-(ethoxymethyl)-8-hydroxy-12a-methyl-1,2,3,4,4a,4b,5,6,6a,7,9,10,10a,10b,11,12-hexadecahydrochrysen-1-yl]ethyl]-2,4-difluorobenzamide
PubChem CID155438217
Molecular FormulaC31H45F2NO3
Molecular Weight517.70 g/mol
Exact Mass517.34
IUPAC NameN-[(1S)-1-[(1S,4aS,4bR,6aR,8R,10aS,12aS)-8-(ethoxymethyl)-8-hydroxy-12a-methyl-1,2,3,4,4a,4b,5,6,6a,7,9,10,10a,10b,11,12-hexadecahydrochrysen-1-yl]ethyl]-2,4-difluorobenzamide
SMILESCCOC[C@@]1(O)CC[C@@H]2C3CC[C@]4(C)[C@@H]([C@H](C)NC(=O)c5ccc(F)cc5F)CCC[C@H]4[C@@H]3CC[C@@H]2C1
InChIInChI=1S/C31H45F2NO3/c1-4-37-18-31(36)15-13-22-20(17-31)8-10-24-23(22)12-14-30(3)26(6-5-7-27(24)30)19(2)34-29(35)25-11-9-21(32)16-28(25)33/h9,11,16,19-20,22-24,26-27,36H,4-8,10,12-15,17-18H2,1-3H3,(H,34,35)/t19-,20+,22-,23?,24+,26+,27-,30+,31+/m0/s1
InChIKeyGDWSFXKPRQQOSC-YGNCFYPUSA-N
XLogP6.51
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.70
LogP ≤ 56.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze N-[(1S)-1-[(1S,4aS,4bR,6aR,8R,10aS,12aS)-8-(ethoxymethyl)-8-hydroxy-12a-methyl-1,2,3,4,4a,4b,5,6,6a,7,9,10,10a,10b,11,12-hexadecahydrochrysen-1-yl]ethyl]-2,4-difluorobenzamide with MolForge

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Related Compounds

N-[(1R)-1-[(1S,4bR,6aR,8S,10aS,12aS)-8-(ethoxymethyl)-12a-methyl-2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12-hexadecahydro-1H-chrysen-1-yl]ethyl]-2,4-difluorobenzamide
CID 163910761
N-[(1S)-1-[(1S,4aS,4bR,6aR,8R,10aS,12aS)-8-hydroxy-8-(methoxymethyl)-12a-methyl-1,2,3,4,4a,4b,5,6,6a,7,9,10,10a,10b,11,12-hexadecahydrochrysen-1-yl]ethyl]-4-fluorobenzamide
CID 165175207
(3R,5R,8R,9R,10S,13S,14S,17S)-17-[(1R)-1-aminopropyl]-3-(ethoxymethyl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 146659887
(3R,5S,8R,9R,10S,13S,14S)-3-(ethoxymethyl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 130330233
2-bromo-1-[(3S,5R,8R,9R,10S,13S,14S,17S)-3-(ethoxymethyl)-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 86298221
N-[(1S)-1-[(4aS,4bR,6aS,8R,10aR,12aR)-8-(ethoxymethyl)-8-hydroxy-6a-iodo-4a,12a-dimethyl-1,2,3,4,4b,5,6,7,9,10,10a,10b,11,12-tetradecahydrochrysen-1-yl]ethyl]-2,4-bis(phosphanyl)benzamide
CID 170121989
(3R,5R,8R,9R,10S,13S,14S,17R)-3-(ethoxymethyl)-13-methyl-17-[(2R)-1-(triazol-1-yl)propan-2-yl]-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 146660069
2-[(2S)-2-[(3R,5S,8R,9R,10S,13S,14S,17R)-3-(ethoxymethyl)-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]pyrazole-3-carbonitrile
CID 169292588
N-[(1R)-1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-4-methoxybenzamide
CID 169292498
N-[[(1S,4aS,4bR,6aR,8R,10aS,10bR,12aS)-8-hydroxy-8,12a-dimethyl-1,2,3,4,4a,4b,5,6,6a,7,9,10,10a,10b,11,12-hexadecahydrochrysen-1-yl]methyl]-2-fluorobenzamide
CID 155438568
1-[2-[(3R,5S,8R,9R,10S,13S,14S,17R)-3-(ethoxymethyl)-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]pyrazole-3-carbonitrile
CID 169292564
[(3R,5R,8R,9R,10S,13S,14S,17S)-3-(ethoxymethyl)-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]methyl 4-methylbenzenesulfonate
CID 169292431

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[(1S,4aS,4bR,6aR,8R,10aS,12aS)-8-(ethoxymethyl)-8-hydroxy-12a-methyl-1,2,3,4,4a,4b,5,6,6a,7,9,10,10a,10b,11,12-hexadecahydrochrysen-1-yl]ethyl]-2,4-difluorobenzamide?
The IUPAC name of N-[(1S)-1-[(1S,4aS,4bR,6aR,8R,10aS,12aS)-8-(ethoxymethyl)-8-hydroxy-12a-methyl-1,2,3,4,4a,4b,5,6,6a,7,9,10,10a,10b,11,12-hexadecahydrochrysen-1-yl]ethyl]-2,4-difluorobenzamide (CID 155438217) is N-[(1S)-1-[(1S,4aS,4bR,6aR,8R,10aS,12aS)-8-(ethoxymethyl)-8-hydroxy-12a-methyl-1,2,3,4,4a,4b,5,6,6a,7,9,10,10a,10b,11,12-hexadecahydrochrysen-1-yl]ethyl]-2,4-difluorobenzamide.
What is the SMILES notation for N-[(1S)-1-[(1S,4aS,4bR,6aR,8R,10aS,12aS)-8-(ethoxymethyl)-8-hydroxy-12a-methyl-1,2,3,4,4a,4b,5,6,6a,7,9,10,10a,10b,11,12-hexadecahydrochrysen-1-yl]ethyl]-2,4-difluorobenzamide?
The canonical SMILES for N-[(1S)-1-[(1S,4aS,4bR,6aR,8R,10aS,12aS)-8-(ethoxymethyl)-8-hydroxy-12a-methyl-1,2,3,4,4a,4b,5,6,6a,7,9,10,10a,10b,11,12-hexadecahydrochrysen-1-yl]ethyl]-2,4-difluorobenzamide is CCOC[C@@]1(O)CC[C@@H]2C3CC[C@]4(C)[C@@H]([C@H](C)NC(=O)c5ccc(F)cc5F)CCC[C@H]4[C@@H]3CC[C@@H]2C1.
What is the InChIKey of N-[(1S)-1-[(1S,4aS,4bR,6aR,8R,10aS,12aS)-8-(ethoxymethyl)-8-hydroxy-12a-methyl-1,2,3,4,4a,4b,5,6,6a,7,9,10,10a,10b,11,12-hexadecahydrochrysen-1-yl]ethyl]-2,4-difluorobenzamide?
The InChIKey is GDWSFXKPRQQOSC-YGNCFYPUSA-N. The full InChI is InChI=1S/C31H45F2NO3/c1-4-37-18-31(36)15-13-22-20(17-31)8-10-24-23(22)12-14-30(3)26(6-5-7-27(24)30)19(2)34-29(35)25-11-9-21(32)16-28(25)33/h9,11,16,19-20,22-24,26-27,36H,4-8,10,12-15,17-18H2,1-3H3,(H,34,35)/t19-,20+,22-,23?,24+,26+,27-,30+,31+/m0/s1.
What are the key properties of N-[(1S)-1-[(1S,4aS,4bR,6aR,8R,10aS,12aS)-8-(ethoxymethyl)-8-hydroxy-12a-methyl-1,2,3,4,4a,4b,5,6,6a,7,9,10,10a,10b,11,12-hexadecahydrochrysen-1-yl]ethyl]-2,4-difluorobenzamide?
N-[(1S)-1-[(1S,4aS,4bR,6aR,8R,10aS,12aS)-8-(ethoxymethyl)-8-hydroxy-12a-methyl-1,2,3,4,4a,4b,5,6,6a,7,9,10,10a,10b,11,12-hexadecahydrochrysen-1-yl]ethyl]-2,4-difluorobenzamide has a molecular weight of 517.70 g/mol, XLogP of 6.51, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[(1S,4aS,4bR,6aR,8R,10aS,12aS)-8-(ethoxymethyl)-8-hydroxy-12a-methyl-1,2,3,4,4a,4b,5,6,6a,7,9,10,10a,10b,11,12-hexadecahydrochrysen-1-yl]ethyl]-2,4-difluorobenzamide is sourced from PubChem (CID 155438217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).