(4bS,8aR)-4b-[2-(dimethylamino)ethyl]-3-fluoro-5,6,7,8,9,10-hexahydrophenanthren-8a-ol

C18H26FNO — CID 57099971

IUPAC(4bS,8aR)-4b-[2-(dimethylamino)ethyl]-3-fluoro-5,6,7,8,9,10-hexahydrophenanthren-8a-ol
SMILESCN(C)CC[C@]12CCCC[C@@]1(O)CCc1ccc(F)cc12
InChIInChI=1S/C18H26FNO/c1-20(2)12-11-17-8-3-4-9-18(17,21)10-7-14-5-6-15(19)13-16(14)17/h5-6,13,21H,3-4,7-12H2,1-2H3/t17-,18+/m0/s1
InChIKeyPEOXCGSPURAQFX-ZWKOTPCHSA-N
MW291.41 g/mol
LogP3.27
Rot. Bonds3

About (4bS,8aR)-4b-[2-(dimethylamino)ethyl]-3-fluoro-5,6,7,8,9,10-hexahydrophenanthren-8a-ol

(4bS,8aR)-4b-[2-(dimethylamino)ethyl]-3-fluoro-5,6,7,8,9,10-hexahydrophenanthren-8a-ol (PubChem CID 57099971) has the molecular formula C18H26FNO and a molecular weight of 291.41 g/mol. Its IUPAC name is (4bS,8aR)-4b-[2-(dimethylamino)ethyl]-3-fluoro-5,6,7,8,9,10-hexahydrophenanthren-8a-ol.

Molecular Properties

Compound Name(4bS,8aR)-4b-[2-(dimethylamino)ethyl]-3-fluoro-5,6,7,8,9,10-hexahydrophenanthren-8a-ol
PubChem CID57099971
Molecular FormulaC18H26FNO
Molecular Weight291.41 g/mol
Exact Mass291.20
IUPAC Name(4bS,8aR)-4b-[2-(dimethylamino)ethyl]-3-fluoro-5,6,7,8,9,10-hexahydrophenanthren-8a-ol
SMILESCN(C)CC[C@]12CCCC[C@@]1(O)CCc1ccc(F)cc12
InChIInChI=1S/C18H26FNO/c1-20(2)12-11-17-8-3-4-9-18(17,21)10-7-14-5-6-15(19)13-16(14)17/h5-6,13,21H,3-4,7-12H2,1-2H3/t17-,18+/m0/s1
InChIKeyPEOXCGSPURAQFX-ZWKOTPCHSA-N
XLogP3.27
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.41
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4bS,8aR)-4b-[2-(dimethylamino)ethyl]-3-fluoro-5,6,7,8,9,10-hexahydrophenanthren-8a-ol?
The IUPAC name of (4bS,8aR)-4b-[2-(dimethylamino)ethyl]-3-fluoro-5,6,7,8,9,10-hexahydrophenanthren-8a-ol (CID 57099971) is (4bS,8aR)-4b-[2-(dimethylamino)ethyl]-3-fluoro-5,6,7,8,9,10-hexahydrophenanthren-8a-ol.
What is the SMILES notation for (4bS,8aR)-4b-[2-(dimethylamino)ethyl]-3-fluoro-5,6,7,8,9,10-hexahydrophenanthren-8a-ol?
The canonical SMILES for (4bS,8aR)-4b-[2-(dimethylamino)ethyl]-3-fluoro-5,6,7,8,9,10-hexahydrophenanthren-8a-ol is CN(C)CC[C@]12CCCC[C@@]1(O)CCc1ccc(F)cc12.
What is the InChIKey of (4bS,8aR)-4b-[2-(dimethylamino)ethyl]-3-fluoro-5,6,7,8,9,10-hexahydrophenanthren-8a-ol?
The InChIKey is PEOXCGSPURAQFX-ZWKOTPCHSA-N. The full InChI is InChI=1S/C18H26FNO/c1-20(2)12-11-17-8-3-4-9-18(17,21)10-7-14-5-6-15(19)13-16(14)17/h5-6,13,21H,3-4,7-12H2,1-2H3/t17-,18+/m0/s1.
What are the key properties of (4bS,8aR)-4b-[2-(dimethylamino)ethyl]-3-fluoro-5,6,7,8,9,10-hexahydrophenanthren-8a-ol?
(4bS,8aR)-4b-[2-(dimethylamino)ethyl]-3-fluoro-5,6,7,8,9,10-hexahydrophenanthren-8a-ol has a molecular weight of 291.41 g/mol, XLogP of 3.27, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4bS,8aR)-4b-[2-(dimethylamino)ethyl]-3-fluoro-5,6,7,8,9,10-hexahydrophenanthren-8a-ol is sourced from PubChem (CID 57099971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).