(4bR,8aS)-2,3-dichloro-4b-[2-(dimethylamino)ethyl]-5,6,7,8,9,10-hexahydrophenanthren-8a-ol

C18H25Cl2NO — CID 139682543

IUPAC(4bR,8aS)-2,3-dichloro-4b-[2-(dimethylamino)ethyl]-5,6,7,8,9,10-hexahydrophenanthren-8a-ol
SMILESCN(C)CC[C@@]12CCCC[C@]1(O)CCc1cc(Cl)c(Cl)cc12
InChIInChI=1S/C18H25Cl2NO/c1-21(2)10-9-17-6-3-4-7-18(17,22)8-5-13-11-15(19)16(20)12-14(13)17/h11-12,22H,3-10H2,1-2H3/t17-,18+/m1/s1
InChIKeyHUYWNRSIXWBDMD-MSOLQXFVSA-N
MW342.31 g/mol
LogP4.43
Rot. Bonds3

About (4bR,8aS)-2,3-dichloro-4b-[2-(dimethylamino)ethyl]-5,6,7,8,9,10-hexahydrophenanthren-8a-ol

(4bR,8aS)-2,3-dichloro-4b-[2-(dimethylamino)ethyl]-5,6,7,8,9,10-hexahydrophenanthren-8a-ol (PubChem CID 139682543) has the molecular formula C18H25Cl2NO and a molecular weight of 342.31 g/mol. Its IUPAC name is (4bR,8aS)-2,3-dichloro-4b-[2-(dimethylamino)ethyl]-5,6,7,8,9,10-hexahydrophenanthren-8a-ol.

Molecular Properties

Compound Name(4bR,8aS)-2,3-dichloro-4b-[2-(dimethylamino)ethyl]-5,6,7,8,9,10-hexahydrophenanthren-8a-ol
PubChem CID139682543
Molecular FormulaC18H25Cl2NO
Molecular Weight342.31 g/mol
Exact Mass341.13
IUPAC Name(4bR,8aS)-2,3-dichloro-4b-[2-(dimethylamino)ethyl]-5,6,7,8,9,10-hexahydrophenanthren-8a-ol
SMILESCN(C)CC[C@@]12CCCC[C@]1(O)CCc1cc(Cl)c(Cl)cc12
InChIInChI=1S/C18H25Cl2NO/c1-21(2)10-9-17-6-3-4-7-18(17,22)8-5-13-11-15(19)16(20)12-14(13)17/h11-12,22H,3-10H2,1-2H3/t17-,18+/m1/s1
InChIKeyHUYWNRSIXWBDMD-MSOLQXFVSA-N
XLogP4.43
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.31
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4bR,8aS)-2,3-dichloro-4b-[2-(dimethylamino)ethyl]-5,6,7,8,9,10-hexahydrophenanthren-8a-ol?
The IUPAC name of (4bR,8aS)-2,3-dichloro-4b-[2-(dimethylamino)ethyl]-5,6,7,8,9,10-hexahydrophenanthren-8a-ol (CID 139682543) is (4bR,8aS)-2,3-dichloro-4b-[2-(dimethylamino)ethyl]-5,6,7,8,9,10-hexahydrophenanthren-8a-ol.
What is the SMILES notation for (4bR,8aS)-2,3-dichloro-4b-[2-(dimethylamino)ethyl]-5,6,7,8,9,10-hexahydrophenanthren-8a-ol?
The canonical SMILES for (4bR,8aS)-2,3-dichloro-4b-[2-(dimethylamino)ethyl]-5,6,7,8,9,10-hexahydrophenanthren-8a-ol is CN(C)CC[C@@]12CCCC[C@]1(O)CCc1cc(Cl)c(Cl)cc12.
What is the InChIKey of (4bR,8aS)-2,3-dichloro-4b-[2-(dimethylamino)ethyl]-5,6,7,8,9,10-hexahydrophenanthren-8a-ol?
The InChIKey is HUYWNRSIXWBDMD-MSOLQXFVSA-N. The full InChI is InChI=1S/C18H25Cl2NO/c1-21(2)10-9-17-6-3-4-7-18(17,22)8-5-13-11-15(19)16(20)12-14(13)17/h11-12,22H,3-10H2,1-2H3/t17-,18+/m1/s1.
What are the key properties of (4bR,8aS)-2,3-dichloro-4b-[2-(dimethylamino)ethyl]-5,6,7,8,9,10-hexahydrophenanthren-8a-ol?
(4bR,8aS)-2,3-dichloro-4b-[2-(dimethylamino)ethyl]-5,6,7,8,9,10-hexahydrophenanthren-8a-ol has a molecular weight of 342.31 g/mol, XLogP of 4.43, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4bR,8aS)-2,3-dichloro-4b-[2-(dimethylamino)ethyl]-5,6,7,8,9,10-hexahydrophenanthren-8a-ol is sourced from PubChem (CID 139682543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).