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

C24H31NO2 — CID 57305852

IUPAC(4bS,8aR)-4b-[2-(2-phenylethylamino)ethyl]-5,6,7,8,9,10-hexahydrophenanthrene-3,8a-diol
SMILESOc1ccc2c(c1)[C@@]1(CCNCCc3ccccc3)CCCC[C@@]1(O)CC2
InChIInChI=1S/C24H31NO2/c26-21-9-8-20-10-14-24(27)13-5-4-12-23(24,22(20)18-21)15-17-25-16-11-19-6-2-1-3-7-19/h1-3,6-9,18,25-27H,4-5,10-17H2/t23-,24+/m0/s1
InChIKeyTZVBZNRTERQGAJ-BJKOFHAPSA-N
MW365.52 g/mol
LogP4.10
Rot. Bonds6

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

(4bS,8aR)-4b-[2-(2-phenylethylamino)ethyl]-5,6,7,8,9,10-hexahydrophenanthrene-3,8a-diol (PubChem CID 57305852) has the molecular formula C24H31NO2 and a molecular weight of 365.52 g/mol. Its IUPAC name is (4bS,8aR)-4b-[2-(2-phenylethylamino)ethyl]-5,6,7,8,9,10-hexahydrophenanthrene-3,8a-diol.

Molecular Properties

Compound Name(4bS,8aR)-4b-[2-(2-phenylethylamino)ethyl]-5,6,7,8,9,10-hexahydrophenanthrene-3,8a-diol
PubChem CID57305852
Molecular FormulaC24H31NO2
Molecular Weight365.52 g/mol
Exact Mass365.24
IUPAC Name(4bS,8aR)-4b-[2-(2-phenylethylamino)ethyl]-5,6,7,8,9,10-hexahydrophenanthrene-3,8a-diol
SMILESOc1ccc2c(c1)[C@@]1(CCNCCc3ccccc3)CCCC[C@@]1(O)CC2
InChIInChI=1S/C24H31NO2/c26-21-9-8-20-10-14-24(27)13-5-4-12-23(24,22(20)18-21)15-17-25-16-11-19-6-2-1-3-7-19/h1-3,6-9,18,25-27H,4-5,10-17H2/t23-,24+/m0/s1
InChIKeyTZVBZNRTERQGAJ-BJKOFHAPSA-N
XLogP4.10
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.52
LogP ≤ 54.10
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-(2-phenylethylamino)ethyl]-5,6,7,8,9,10-hexahydrophenanthrene-3,8a-diol?
The IUPAC name of (4bS,8aR)-4b-[2-(2-phenylethylamino)ethyl]-5,6,7,8,9,10-hexahydrophenanthrene-3,8a-diol (CID 57305852) is (4bS,8aR)-4b-[2-(2-phenylethylamino)ethyl]-5,6,7,8,9,10-hexahydrophenanthrene-3,8a-diol.
What is the SMILES notation for (4bS,8aR)-4b-[2-(2-phenylethylamino)ethyl]-5,6,7,8,9,10-hexahydrophenanthrene-3,8a-diol?
The canonical SMILES for (4bS,8aR)-4b-[2-(2-phenylethylamino)ethyl]-5,6,7,8,9,10-hexahydrophenanthrene-3,8a-diol is Oc1ccc2c(c1)[C@@]1(CCNCCc3ccccc3)CCCC[C@@]1(O)CC2.
What is the InChIKey of (4bS,8aR)-4b-[2-(2-phenylethylamino)ethyl]-5,6,7,8,9,10-hexahydrophenanthrene-3,8a-diol?
The InChIKey is TZVBZNRTERQGAJ-BJKOFHAPSA-N. The full InChI is InChI=1S/C24H31NO2/c26-21-9-8-20-10-14-24(27)13-5-4-12-23(24,22(20)18-21)15-17-25-16-11-19-6-2-1-3-7-19/h1-3,6-9,18,25-27H,4-5,10-17H2/t23-,24+/m0/s1.
What are the key properties of (4bS,8aR)-4b-[2-(2-phenylethylamino)ethyl]-5,6,7,8,9,10-hexahydrophenanthrene-3,8a-diol?
(4bS,8aR)-4b-[2-(2-phenylethylamino)ethyl]-5,6,7,8,9,10-hexahydrophenanthrene-3,8a-diol has a molecular weight of 365.52 g/mol, XLogP of 4.10, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4bS,8aR)-4b-[2-(2-phenylethylamino)ethyl]-5,6,7,8,9,10-hexahydrophenanthrene-3,8a-diol is sourced from PubChem (CID 57305852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).