(4bS,8aR)-4b-[2-(ethylamino)ethyl]-5,6,7,8,9,10-hexahydrophenanthrene-3,8a-diol;hydrochloride

C18H28ClNO2 — CID 67689250

IUPAC(4bS,8aR)-4b-[2-(ethylamino)ethyl]-5,6,7,8,9,10-hexahydrophenanthrene-3,8a-diol;hydrochloride
SMILESCCNCC[C@]12CCCC[C@@]1(O)CCc1ccc(O)cc12.Cl
InChIInChI=1S/C18H27NO2.ClH/c1-2-19-12-11-17-8-3-4-9-18(17,21)10-7-14-5-6-15(20)13-16(14)17;/h5-6,13,19-21H,2-4,7-12H2,1H3;1H/t17-,18+;/m0./s1
InChIKeyBTEHKVIGVXPZCN-CJRXIRLBSA-N
MW325.88 g/mol
LogP3.30
Rot. Bonds4

About (4bS,8aR)-4b-[2-(ethylamino)ethyl]-5,6,7,8,9,10-hexahydrophenanthrene-3,8a-diol;hydrochloride

(4bS,8aR)-4b-[2-(ethylamino)ethyl]-5,6,7,8,9,10-hexahydrophenanthrene-3,8a-diol;hydrochloride (PubChem CID 67689250) has the molecular formula C18H28ClNO2 and a molecular weight of 325.88 g/mol. Its IUPAC name is (4bS,8aR)-4b-[2-(ethylamino)ethyl]-5,6,7,8,9,10-hexahydrophenanthrene-3,8a-diol;hydrochloride.

Molecular Properties

Compound Name(4bS,8aR)-4b-[2-(ethylamino)ethyl]-5,6,7,8,9,10-hexahydrophenanthrene-3,8a-diol;hydrochloride
PubChem CID67689250
Molecular FormulaC18H28ClNO2
Molecular Weight325.88 g/mol
Exact Mass325.18
IUPAC Name(4bS,8aR)-4b-[2-(ethylamino)ethyl]-5,6,7,8,9,10-hexahydrophenanthrene-3,8a-diol;hydrochloride
SMILESCCNCC[C@]12CCCC[C@@]1(O)CCc1ccc(O)cc12.Cl
InChIInChI=1S/C18H27NO2.ClH/c1-2-19-12-11-17-8-3-4-9-18(17,21)10-7-14-5-6-15(20)13-16(14)17;/h5-6,13,19-21H,2-4,7-12H2,1H3;1H/t17-,18+;/m0./s1
InChIKeyBTEHKVIGVXPZCN-CJRXIRLBSA-N
XLogP3.30
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.88
LogP ≤ 53.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4bS,8aR)-4b-[2-(ethylamino)ethyl]-5,6,7,8,9,10-hexahydrophenanthrene-3,8a-diol;hydrochloride?
The IUPAC name of (4bS,8aR)-4b-[2-(ethylamino)ethyl]-5,6,7,8,9,10-hexahydrophenanthrene-3,8a-diol;hydrochloride (CID 67689250) is (4bS,8aR)-4b-[2-(ethylamino)ethyl]-5,6,7,8,9,10-hexahydrophenanthrene-3,8a-diol;hydrochloride.
What is the SMILES notation for (4bS,8aR)-4b-[2-(ethylamino)ethyl]-5,6,7,8,9,10-hexahydrophenanthrene-3,8a-diol;hydrochloride?
The canonical SMILES for (4bS,8aR)-4b-[2-(ethylamino)ethyl]-5,6,7,8,9,10-hexahydrophenanthrene-3,8a-diol;hydrochloride is CCNCC[C@]12CCCC[C@@]1(O)CCc1ccc(O)cc12.Cl.
What is the InChIKey of (4bS,8aR)-4b-[2-(ethylamino)ethyl]-5,6,7,8,9,10-hexahydrophenanthrene-3,8a-diol;hydrochloride?
The InChIKey is BTEHKVIGVXPZCN-CJRXIRLBSA-N. The full InChI is InChI=1S/C18H27NO2.ClH/c1-2-19-12-11-17-8-3-4-9-18(17,21)10-7-14-5-6-15(20)13-16(14)17;/h5-6,13,19-21H,2-4,7-12H2,1H3;1H/t17-,18+;/m0./s1.
What are the key properties of (4bS,8aR)-4b-[2-(ethylamino)ethyl]-5,6,7,8,9,10-hexahydrophenanthrene-3,8a-diol;hydrochloride?
(4bS,8aR)-4b-[2-(ethylamino)ethyl]-5,6,7,8,9,10-hexahydrophenanthrene-3,8a-diol;hydrochloride has a molecular weight of 325.88 g/mol, XLogP of 3.30, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4bS,8aR)-4b-[2-(ethylamino)ethyl]-5,6,7,8,9,10-hexahydrophenanthrene-3,8a-diol;hydrochloride is sourced from PubChem (CID 67689250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).