(1R,3aR,5aS,7S,9aS,11aR)-7-fluoro-9a,11a-dimethyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5a,6,7,8,9,10,11-decahydro-1H-indeno[4,5-c]isochromen-5-one

C26H41FO2 — CID 67609768

IUPAC(1R,3aR,5aS,7S,9aS,11aR)-7-fluoro-9a,11a-dimethyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5a,6,7,8,9,10,11-decahydro-1H-indeno[4,5-c]isochromen-5-one
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](F)C[C@@H]1C(=O)O3
InChIInChI=1S/C26H41FO2/c1-16(2)7-6-8-17(3)19-9-10-20-23-21(12-14-25(19,20)4)26(5)13-11-18(27)15-22(26)24(28)29-23/h16-20,22H,6-15H2,1-5H3/t17-,18+,19-,20+,22-,25-,26-/m1/s1
InChIKeyNOLAZXPHKHDSPO-NCYNHSCDSA-N
MW404.61 g/mol
LogP7.23
Rot. Bonds5

About (1R,3aR,5aS,7S,9aS,11aR)-7-fluoro-9a,11a-dimethyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5a,6,7,8,9,10,11-decahydro-1H-indeno[4,5-c]isochromen-5-one

(1R,3aR,5aS,7S,9aS,11aR)-7-fluoro-9a,11a-dimethyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5a,6,7,8,9,10,11-decahydro-1H-indeno[4,5-c]isochromen-5-one (PubChem CID 67609768) has the molecular formula C26H41FO2 and a molecular weight of 404.61 g/mol. Its IUPAC name is (1R,3aR,5aS,7S,9aS,11aR)-7-fluoro-9a,11a-dimethyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5a,6,7,8,9,10,11-decahydro-1H-indeno[4,5-c]isochromen-5-one.

Molecular Properties

Compound Name(1R,3aR,5aS,7S,9aS,11aR)-7-fluoro-9a,11a-dimethyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5a,6,7,8,9,10,11-decahydro-1H-indeno[4,5-c]isochromen-5-one
PubChem CID67609768
Molecular FormulaC26H41FO2
Molecular Weight404.61 g/mol
Exact Mass404.31
IUPAC Name(1R,3aR,5aS,7S,9aS,11aR)-7-fluoro-9a,11a-dimethyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5a,6,7,8,9,10,11-decahydro-1H-indeno[4,5-c]isochromen-5-one
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](F)C[C@@H]1C(=O)O3
InChIInChI=1S/C26H41FO2/c1-16(2)7-6-8-17(3)19-9-10-20-23-21(12-14-25(19,20)4)26(5)13-11-18(27)15-22(26)24(28)29-23/h16-20,22H,6-15H2,1-5H3/t17-,18+,19-,20+,22-,25-,26-/m1/s1
InChIKeyNOLAZXPHKHDSPO-NCYNHSCDSA-N
XLogP7.23
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.61
LogP ≤ 57.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (1R,3aR,5aS,7S,9aS,11aR)-7-fluoro-9a,11a-dimethyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5a,6,7,8,9,10,11-decahydro-1H-indeno[4,5-c]isochromen-5-one with MolForge

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Related Compounds

(1R,3aR,5aS,9aS,11aR)-9a,11a-dimethyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,5a,6,8,9,10,11-decahydroindeno[4,5-c]isochromene-5,7-dione
CID 50899582
(1R,3aR,9aS,11aR)-9a,11a-dimethyl-1-[(2R)-6-methylheptan-2-yl]-7-methylidene-1,2,3,3a,5a,6,8,9,10,11-decahydroindeno[4,5-c]isochromen-5-one
CID 67608666
(1R,3aR,5aS,7S,9aS,11aR)-9a,11a-dimethyl-1-[(2R)-6-methylheptan-2-yl]-7-(2-oxopropoxy)-2,3,3a,5a,6,7,8,9,10,11-decahydro-1H-indeno[4,5-c]isochromen-5-one
CID 67609729
(3S,5S,10S,13R,14R,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 170325659
(3S,5S,10S,13R,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 91750714
[(1R,3aR,5aS,7S,9aS,11aR)-9a,11a-dimethyl-1-[(2R)-6-methyl-5-methylideneheptan-2-yl]-5-oxo-2,3,3a,5a,6,7,8,9,10,11-decahydro-1H-indeno[4,5-c]isochromen-7-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 50899943
(3R,4R,5R,10S,13R,14S,17S)-4,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 162985836
4-ethylidene-7a-methyl-1-(6-methylheptan-2-yl)-2,3,3a,5,6,7-hexahydro-1H-indene
CID 72511490
(17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,5,6,7,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 101287844
(10S,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-4-propyl-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 91362881
(10S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,5,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 70834087
(1R,3aR,4Z,7aR)-4-(bromomethylidene)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-indene
CID 177463192

Frequently Asked Questions

What is the IUPAC name of (1R,3aR,5aS,7S,9aS,11aR)-7-fluoro-9a,11a-dimethyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5a,6,7,8,9,10,11-decahydro-1H-indeno[4,5-c]isochromen-5-one?
The IUPAC name of (1R,3aR,5aS,7S,9aS,11aR)-7-fluoro-9a,11a-dimethyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5a,6,7,8,9,10,11-decahydro-1H-indeno[4,5-c]isochromen-5-one (CID 67609768) is (1R,3aR,5aS,7S,9aS,11aR)-7-fluoro-9a,11a-dimethyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5a,6,7,8,9,10,11-decahydro-1H-indeno[4,5-c]isochromen-5-one.
What is the SMILES notation for (1R,3aR,5aS,7S,9aS,11aR)-7-fluoro-9a,11a-dimethyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5a,6,7,8,9,10,11-decahydro-1H-indeno[4,5-c]isochromen-5-one?
The canonical SMILES for (1R,3aR,5aS,7S,9aS,11aR)-7-fluoro-9a,11a-dimethyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5a,6,7,8,9,10,11-decahydro-1H-indeno[4,5-c]isochromen-5-one is CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](F)C[C@@H]1C(=O)O3.
What is the InChIKey of (1R,3aR,5aS,7S,9aS,11aR)-7-fluoro-9a,11a-dimethyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5a,6,7,8,9,10,11-decahydro-1H-indeno[4,5-c]isochromen-5-one?
The InChIKey is NOLAZXPHKHDSPO-NCYNHSCDSA-N. The full InChI is InChI=1S/C26H41FO2/c1-16(2)7-6-8-17(3)19-9-10-20-23-21(12-14-25(19,20)4)26(5)13-11-18(27)15-22(26)24(28)29-23/h16-20,22H,6-15H2,1-5H3/t17-,18+,19-,20+,22-,25-,26-/m1/s1.
What are the key properties of (1R,3aR,5aS,7S,9aS,11aR)-7-fluoro-9a,11a-dimethyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5a,6,7,8,9,10,11-decahydro-1H-indeno[4,5-c]isochromen-5-one?
(1R,3aR,5aS,7S,9aS,11aR)-7-fluoro-9a,11a-dimethyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5a,6,7,8,9,10,11-decahydro-1H-indeno[4,5-c]isochromen-5-one has a molecular weight of 404.61 g/mol, XLogP of 7.23, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3aR,5aS,7S,9aS,11aR)-7-fluoro-9a,11a-dimethyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5a,6,7,8,9,10,11-decahydro-1H-indeno[4,5-c]isochromen-5-one is sourced from PubChem (CID 67609768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).