(2R,4aS,4bR,6aS,7R,10aS,10bR,12aR)-7-(4-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 165371663

IUPAC(2R,4aS,4bR,6aS,7R,10aS,10bR,12aR)-7-(4-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](Nc4ccc(F)cc4)CCC[C@@H]32)C1
InChIInChI=1S/C26H38FNO/c1-25(29)14-12-20-17(16-25)6-11-22-21(20)13-15-26(2)23(22)4-3-5-24(26)28-19-9-7-18(27)8-10-19/h7-10,17,20-24,28-29H,3-6,11-16H2,1-2H3/t17-,20+,21-,22-,23+,24-,25-,26+/m1/s1
InChIKeyNRCUGPWTQKDXNA-GZGVKJEWSA-N
MW399.59 g/mol
LogP6.40
Rot. Bonds2

About (2R,4aS,4bR,6aS,7R,10aS,10bR,12aR)-7-(4-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,7R,10aS,10bR,12aR)-7-(4-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 165371663) has the molecular formula C26H38FNO and a molecular weight of 399.59 g/mol. Its IUPAC name is (2R,4aS,4bR,6aS,7R,10aS,10bR,12aR)-7-(4-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,7R,10aS,10bR,12aR)-7-(4-fluoroanilino)-2,6a-dimethyl-1,3,4,4a,4b,5,6,7,8,9,10,10a,10b,11,12,12a-hexadecahydrochrysen-2-ol
PubChem CID165371663
Molecular FormulaC26H38FNO
Molecular Weight399.59 g/mol
Exact Mass399.29
IUPAC Name(2R,4aS,4bR,6aS,7R,10aS,10bR,12aR)-7-(4-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](Nc4ccc(F)cc4)CCC[C@@H]32)C1
InChIInChI=1S/C26H38FNO/c1-25(29)14-12-20-17(16-25)6-11-22-21(20)13-15-26(2)23(22)4-3-5-24(26)28-19-9-7-18(27)8-10-19/h7-10,17,20-24,28-29H,3-6,11-16H2,1-2H3/t17-,20+,21-,22-,23+,24-,25-,26+/m1/s1
InChIKeyNRCUGPWTQKDXNA-GZGVKJEWSA-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,7R,10aS,10bR,12aR)-7-(4-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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Related Compounds

3-(Anilinomethyl)adamantan-1-ol;hydrochloride
CID 137651945
(4R,4aR,8aR)-4-(4-fluoroanilino)-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-4a-ol
CID 51039271
US20230322846, Example 505
CID 146660107
US20230322846, Example 25
CID 146628332
US20230322846, Example 38
CID 146628635
US20230322846, Example 202
CID 169292475
US20230322846, Example 201
CID 169292526
N-(5-hydroxyadamant-2-yl)-p-fluoroaniline
CID 12037666
N-(5-hydroxyadamant-2-yl)aniline
CID 2847327
US20230322846, Example 39
CID 146628122
US20230322846, Example 26
CID 146628170
4-{1-[4-(Trifluoromethyl)anilino]propan-2-yl}-adamantan-1-ol
CID 132275913

Frequently Asked Questions

What is the IUPAC name of (2R,4aS,4bR,6aS,7R,10aS,10bR,12aR)-7-(4-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,7R,10aS,10bR,12aR)-7-(4-fluoroanilino)-2,6a-dimethyl-1,3,4,4a,4b,5,6,7,8,9,10,10a,10b,11,12,12a-hexadecahydrochrysen-2-ol (CID 165371663) is (2R,4aS,4bR,6aS,7R,10aS,10bR,12aR)-7-(4-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,7R,10aS,10bR,12aR)-7-(4-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,7R,10aS,10bR,12aR)-7-(4-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](Nc4ccc(F)cc4)CCC[C@@H]32)C1.
What is the InChIKey of (2R,4aS,4bR,6aS,7R,10aS,10bR,12aR)-7-(4-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 NRCUGPWTQKDXNA-GZGVKJEWSA-N. The full InChI is InChI=1S/C26H38FNO/c1-25(29)14-12-20-17(16-25)6-11-22-21(20)13-15-26(2)23(22)4-3-5-24(26)28-19-9-7-18(27)8-10-19/h7-10,17,20-24,28-29H,3-6,11-16H2,1-2H3/t17-,20+,21-,22-,23+,24-,25-,26+/m1/s1.
What are the key properties of (2R,4aS,4bR,6aS,7R,10aS,10bR,12aR)-7-(4-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,7R,10aS,10bR,12aR)-7-(4-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,7R,10aS,10bR,12aR)-7-(4-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 165371663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).