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

C28H40FN3O3 — CID 175636592

IUPAC2-(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
SMILES[H]/N=N/c1cc(F)ccc1NCC(=O)[C@H]1CCC2[C@@H]3CC[C@@H]4C[C@@](O)(COC)CC[C@@H]4C3CC[C@@]21C
InChIInChI=1S/C28H40FN3O3/c1-27-11-9-20-19-10-12-28(34,16-35-2)14-17(19)3-5-21(20)22(27)6-7-23(27)26(33)15-31-24-8-4-18(29)13-25(24)32-30/h4,8,13,17,19-23,30-31,34H,3,5-7,9-12,14-16H2,1-2H3/b32-30+/t17-,19+,20?,21-,22?,23-,27+,28-/m1/s1
InChIKeyHHVUDUIFVODYQF-BLRBDYSFSA-N
MW485.64 g/mol
LogP6.12
Rot. Bonds7

About 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

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 (PubChem CID 175636592) has the molecular formula C28H40FN3O3 and a molecular weight of 485.64 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(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
PubChem CID175636592
Molecular FormulaC28H40FN3O3
Molecular Weight485.64 g/mol
Exact Mass485.31
IUPAC Name2-(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
SMILES[H]/N=N/c1cc(F)ccc1NCC(=O)[C@H]1CCC2[C@@H]3CC[C@@H]4C[C@@](O)(COC)CC[C@@H]4C3CC[C@@]21C
InChIInChI=1S/C28H40FN3O3/c1-27-11-9-20-19-10-12-28(34,16-35-2)14-17(19)3-5-21(20)22(27)6-7-23(27)26(33)15-31-24-8-4-18(29)13-25(24)32-30/h4,8,13,17,19-23,30-31,34H,3,5-7,9-12,14-16H2,1-2H3/b32-30+/t17-,19+,20?,21-,22?,23-,27+,28-/m1/s1
InChIKeyHHVUDUIFVODYQF-BLRBDYSFSA-N
XLogP6.12
TPSA94.77 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.64
LogP ≤ 56.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

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-[(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]-2-(4-fluoro-2-methylphenyl)ethanone
CID 158801033
[2-[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]-2-oxoethyl]-(methanimidoyldiazenyl)azanium
CID 147245499
1-[(3R,5R,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]phenanthren-17-yl]-2-pyrrol-1-ylethanone
CID 159837994
1-[(3R,5S,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]-2-(triazol-1-yl)ethanone
CID 118447426
1-[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]-2-(triazolo[4,5-c]pyridin-2-yl)ethanone
CID 123769010
(3S,5S,8R,9R,10S,13S,14S,17R)-3-(methoxymethyl)-13-methyl-17-prop-1-en-2-yl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 118442722
(3R,5R,8R,9R,10S,13S,14S,17R)-3-(methoxymethyl)-13-methyl-17-prop-1-en-2-yl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 118442472
1-[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]-2-imidazol-1-ylethanone
CID 78109717
1-[(3R,5S,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]-2-pyrazolo[4,3-b]pyridin-2-ylethanone
CID 144732426
(3R,5S,8R,9R,10S,13S,14S,17S)-3-hydroxy-3-(methoxymethyl)-13-methyl-N-(6-methyl-2-pyridinyl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carboxamide
CID 151351927
2-[2-amino-5-fluoro-N-(methylamino)anilino]-1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-(fluoromethyl)-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 163424852

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [H]/N=N/c1cc(F)ccc1NCC(=O)[C@H]1CCC2[C@@H]3CC[C@@H]4C[C@@](O)(COC)CC[C@@H]4C3CC[C@@]21C.
What is the InChIKey of 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?
The InChIKey is HHVUDUIFVODYQF-BLRBDYSFSA-N. The full InChI is InChI=1S/C28H40FN3O3/c1-27-11-9-20-19-10-12-28(34,16-35-2)14-17(19)3-5-21(20)22(27)6-7-23(27)26(33)15-31-24-8-4-18(29)13-25(24)32-30/h4,8,13,17,19-23,30-31,34H,3,5-7,9-12,14-16H2,1-2H3/b32-30+/t17-,19+,20?,21-,22?,23-,27+,28-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 485.64 g/mol, XLogP of 6.12, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 175636592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).