(2R,4aS,4bR,6aS,7S,10aS,10bR,12aR)-7-(3-fluoroanilino)-2,6a-dimethyl-1,3,4,4a,4b,5,6,7,8,9,10,10a,10b,11,12,12a-hexadecahydrochrysen-2-ol

C26H38FNO — CID 165371767

IUPAC(2R,4aS,4bR,6aS,7S,10aS,10bR,12aR)-7-(3-fluoroanilino)-2,6a-dimethyl-1,3,4,4a,4b,5,6,7,8,9,10,10a,10b,11,12,12a-hexadecahydrochrysen-2-ol
SMILESC[C@@]1(O)CC[C@H]2[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](Nc4cccc(F)c4)CCC[C@@H]32)C1
InChIInChI=1S/C26H38FNO/c1-25(29)13-11-20-17(16-25)9-10-22-21(20)12-14-26(2)23(22)7-4-8-24(26)28-19-6-3-5-18(27)15-19/h3,5-6,15,17,20-24,28-29H,4,7-14,16H2,1-2H3/t17-,20+,21-,22-,23+,24+,25-,26+/m1/s1
InChIKeyZYBLDLYOSCBAPX-HBVBVFADSA-N
MW399.59 g/mol
LogP6.40
Rot. Bonds2

About (2R,4aS,4bR,6aS,7S,10aS,10bR,12aR)-7-(3-fluoroanilino)-2,6a-dimethyl-1,3,4,4a,4b,5,6,7,8,9,10,10a,10b,11,12,12a-hexadecahydrochrysen-2-ol

(2R,4aS,4bR,6aS,7S,10aS,10bR,12aR)-7-(3-fluoroanilino)-2,6a-dimethyl-1,3,4,4a,4b,5,6,7,8,9,10,10a,10b,11,12,12a-hexadecahydrochrysen-2-ol (PubChem CID 165371767) has the molecular formula C26H38FNO and a molecular weight of 399.59 g/mol. Its IUPAC name is (2R,4aS,4bR,6aS,7S,10aS,10bR,12aR)-7-(3-fluoroanilino)-2,6a-dimethyl-1,3,4,4a,4b,5,6,7,8,9,10,10a,10b,11,12,12a-hexadecahydrochrysen-2-ol.

Molecular Properties

Compound Name(2R,4aS,4bR,6aS,7S,10aS,10bR,12aR)-7-(3-fluoroanilino)-2,6a-dimethyl-1,3,4,4a,4b,5,6,7,8,9,10,10a,10b,11,12,12a-hexadecahydrochrysen-2-ol
PubChem CID165371767
Molecular FormulaC26H38FNO
Molecular Weight399.59 g/mol
Exact Mass399.29
IUPAC Name(2R,4aS,4bR,6aS,7S,10aS,10bR,12aR)-7-(3-fluoroanilino)-2,6a-dimethyl-1,3,4,4a,4b,5,6,7,8,9,10,10a,10b,11,12,12a-hexadecahydrochrysen-2-ol
SMILESC[C@@]1(O)CC[C@H]2[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](Nc4cccc(F)c4)CCC[C@@H]32)C1
InChIInChI=1S/C26H38FNO/c1-25(29)13-11-20-17(16-25)9-10-22-21(20)12-14-26(2)23(22)7-4-8-24(26)28-19-6-3-5-18(27)15-19/h3,5-6,15,17,20-24,28-29H,4,7-14,16H2,1-2H3/t17-,20+,21-,22-,23+,24+,25-,26+/m1/s1
InChIKeyZYBLDLYOSCBAPX-HBVBVFADSA-N
XLogP6.40
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.59
LogP ≤ 56.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (2R,4aS,4bR,6aS,7S,10aS,10bR,12aR)-7-(3-fluoroanilino)-2,6a-dimethyl-1,3,4,4a,4b,5,6,7,8,9,10,10a,10b,11,12,12a-hexadecahydrochrysen-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,4aS,4bR,6aS,7S,10aS,10bR,12aR)-7-(3-fluoroanilino)-2,6a-dimethyl-1,3,4,4a,4b,5,6,7,8,9,10,10a,10b,11,12,12a-hexadecahydrochrysen-2-ol?
The IUPAC name of (2R,4aS,4bR,6aS,7S,10aS,10bR,12aR)-7-(3-fluoroanilino)-2,6a-dimethyl-1,3,4,4a,4b,5,6,7,8,9,10,10a,10b,11,12,12a-hexadecahydrochrysen-2-ol (CID 165371767) is (2R,4aS,4bR,6aS,7S,10aS,10bR,12aR)-7-(3-fluoroanilino)-2,6a-dimethyl-1,3,4,4a,4b,5,6,7,8,9,10,10a,10b,11,12,12a-hexadecahydrochrysen-2-ol.
What is the SMILES notation for (2R,4aS,4bR,6aS,7S,10aS,10bR,12aR)-7-(3-fluoroanilino)-2,6a-dimethyl-1,3,4,4a,4b,5,6,7,8,9,10,10a,10b,11,12,12a-hexadecahydrochrysen-2-ol?
The canonical SMILES for (2R,4aS,4bR,6aS,7S,10aS,10bR,12aR)-7-(3-fluoroanilino)-2,6a-dimethyl-1,3,4,4a,4b,5,6,7,8,9,10,10a,10b,11,12,12a-hexadecahydrochrysen-2-ol is C[C@@]1(O)CC[C@H]2[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](Nc4cccc(F)c4)CCC[C@@H]32)C1.
What is the InChIKey of (2R,4aS,4bR,6aS,7S,10aS,10bR,12aR)-7-(3-fluoroanilino)-2,6a-dimethyl-1,3,4,4a,4b,5,6,7,8,9,10,10a,10b,11,12,12a-hexadecahydrochrysen-2-ol?
The InChIKey is ZYBLDLYOSCBAPX-HBVBVFADSA-N. The full InChI is InChI=1S/C26H38FNO/c1-25(29)13-11-20-17(16-25)9-10-22-21(20)12-14-26(2)23(22)7-4-8-24(26)28-19-6-3-5-18(27)15-19/h3,5-6,15,17,20-24,28-29H,4,7-14,16H2,1-2H3/t17-,20+,21-,22-,23+,24+,25-,26+/m1/s1.
What are the key properties of (2R,4aS,4bR,6aS,7S,10aS,10bR,12aR)-7-(3-fluoroanilino)-2,6a-dimethyl-1,3,4,4a,4b,5,6,7,8,9,10,10a,10b,11,12,12a-hexadecahydrochrysen-2-ol?
(2R,4aS,4bR,6aS,7S,10aS,10bR,12aR)-7-(3-fluoroanilino)-2,6a-dimethyl-1,3,4,4a,4b,5,6,7,8,9,10,10a,10b,11,12,12a-hexadecahydrochrysen-2-ol has a molecular weight of 399.59 g/mol, XLogP of 6.40, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4aS,4bR,6aS,7S,10aS,10bR,12aR)-7-(3-fluoroanilino)-2,6a-dimethyl-1,3,4,4a,4b,5,6,7,8,9,10,10a,10b,11,12,12a-hexadecahydrochrysen-2-ol is sourced from PubChem (CID 165371767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).