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

C30H44FNO3 — CID 165175207

IUPACN-[(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
SMILESCOC[C@@]1(O)CC[C@@H]2C3CC[C@]4(C)[C@@H]([C@H](C)NC(=O)c5ccc(F)cc5)CCC[C@H]4[C@@H]3CC[C@@H]2C1
InChIInChI=1S/C30H44FNO3/c1-19(32-28(33)20-7-10-22(31)11-8-20)26-5-4-6-27-25-12-9-21-17-30(34,18-35-3)16-14-23(21)24(25)13-15-29(26,27)2/h7-8,10-11,19,21,23-27,34H,4-6,9,12-18H2,1-3H3,(H,32,33)/t19-,21+,23-,24?,25+,26+,27-,29+,30+/m0/s1
InChIKeyNFWMMMFSZZUYBW-OZBVYHJXSA-N
MW485.68 g/mol
LogP5.98
Rot. Bonds5

About 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

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 (PubChem CID 165175207) has the molecular formula C30H44FNO3 and a molecular weight of 485.68 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID165175207
Molecular FormulaC30H44FNO3
Molecular Weight485.68 g/mol
Exact Mass485.33
IUPAC NameN-[(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
SMILESCOC[C@@]1(O)CC[C@@H]2C3CC[C@]4(C)[C@@H]([C@H](C)NC(=O)c5ccc(F)cc5)CCC[C@H]4[C@@H]3CC[C@@H]2C1
InChIInChI=1S/C30H44FNO3/c1-19(32-28(33)20-7-10-22(31)11-8-20)26-5-4-6-27-25-12-9-21-17-30(34,18-35-3)16-14-23(21)24(25)13-15-29(26,27)2/h7-8,10-11,19,21,23-27,34H,4-6,9,12-18H2,1-3H3,(H,32,33)/t19-,21+,23-,24?,25+,26+,27-,29+,30+/m0/s1
InChIKeyNFWMMMFSZZUYBW-OZBVYHJXSA-N
XLogP5.98
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.68
LogP ≤ 55.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 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 with MolForge

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Related Compounds

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
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
(3R,5S,8R,9R,10S,13S,14S,17S)-3-hydroxy-3-(methoxymethyl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carbaldehyde
CID 156859439
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
(1S,4aS,4bR,6aS,8R,10aS,10bR,12aS)-N,N-diethyl-8-hydroxy-8-(methoxymethyl)-12a-methyl-1,2,3,4,4a,4b,5,6,6a,7,9,10,10a,10b,11,12-hexadecahydrochrysene-1-carboxamide
CID 147578322
(2R,4aS,4bR,6aS,7S,10aS,10bR,12aR)-2-(methoxymethyl)-6a-methyl-7-(2-methyloxiran-2-yl)-1,3,4,4a,4b,5,6,7,8,9,10,10a,10b,11,12,12a-hexadecahydrochrysen-2-ol
CID 169019424
1-[(1R,2S,5S,7R,11S,12S,15S,16S)-5-hydroxy-5-(methoxymethyl)-16-methyl-15-tetracyclo[9.7.0.02,7.012,16]octadecanyl]ethanone
CID 142332596
2-(2-diazenyl-4-fluoroanilino)-1-[(3R,5R,8R,10S,13S,17S)-3-hydroxy-3-(methoxymethyl)-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 175636592
(1S,4aS,4bR,6aR,8R,10aS,10bR,12aS)-8-methoxy-8-(methoxymethyl)-12a-methyl-1,2,3,4,4a,4b,5,6,6a,7,9,10,10a,10b,11,12-hexadecahydrochrysen-1-ol;(1S,4aS,4bR,6aR,8R,10aS,10bR,12aS)-8-(methoxymethyl)-12a-methyl-1,2,3,4,4a,4b,5,6,6a,7,9,10,10a,10b,11,12-hexadecahydrochrysene-1,8-diol;deuterio(fluoro)methane
CID 167695112
2-bromo-1-[(3R,5R,9R,10S,13S,14S,17S)-3-hydroxy-3-(methoxymethyl)-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 146552446
1-[(1S,4aS,4bR,6aS,8R,10aS,10bR,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]-2-(5-methyltetrazol-2-yl)ethanone
CID 156632645
2-bromo-1-[(1R,2S,5R,7R,10R,11S,13S,14S)-5-hydroxy-5-(methoxymethyl)-14-methyl-13-tetracyclo[8.6.0.02,7.011,14]hexadecanyl]ethanone
CID 165371697

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC[C@@]1(O)CC[C@@H]2C3CC[C@]4(C)[C@@H]([C@H](C)NC(=O)c5ccc(F)cc5)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-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?
The InChIKey is NFWMMMFSZZUYBW-OZBVYHJXSA-N. The full InChI is InChI=1S/C30H44FNO3/c1-19(32-28(33)20-7-10-22(31)11-8-20)26-5-4-6-27-25-12-9-21-17-30(34,18-35-3)16-14-23(21)24(25)13-15-29(26,27)2/h7-8,10-11,19,21,23-27,34H,4-6,9,12-18H2,1-3H3,(H,32,33)/t19-,21+,23-,24?,25+,26+,27-,29+,30+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 485.68 g/mol, XLogP of 5.98, 5 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-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 is sourced from PubChem (CID 165175207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).