(2S,3S,4aR,10aR)-4a-ethyl-2-methyl-7-[(2-methyl-3-pyridinyl)methoxy]-1,3,4,9,10,10a-hexahydrophenanthrene-2,3-diol

C24H31NO3 — CID 70996366

IUPAC(2S,3S,4aR,10aR)-4a-ethyl-2-methyl-7-[(2-methyl-3-pyridinyl)methoxy]-1,3,4,9,10,10a-hexahydrophenanthrene-2,3-diol
SMILESCC[C@@]12C[C@H](O)[C@@](C)(O)C[C@H]1CCc1cc(OCc3cccnc3C)ccc12
InChIInChI=1S/C24H31NO3/c1-4-24-14-22(26)23(3,27)13-19(24)8-7-17-12-20(9-10-21(17)24)28-15-18-6-5-11-25-16(18)2/h5-6,9-12,19,22,26-27H,4,7-8,13-15H2,1-3H3/t19-,22+,23+,24-/m1/s1
InChIKeyYLSJKYROCQKYNS-QLBRKBSLSA-N
MW381.52 g/mol
LogP4.08
Rot. Bonds4

About (2S,3S,4aR,10aR)-4a-ethyl-2-methyl-7-[(2-methyl-3-pyridinyl)methoxy]-1,3,4,9,10,10a-hexahydrophenanthrene-2,3-diol

(2S,3S,4aR,10aR)-4a-ethyl-2-methyl-7-[(2-methyl-3-pyridinyl)methoxy]-1,3,4,9,10,10a-hexahydrophenanthrene-2,3-diol (PubChem CID 70996366) has the molecular formula C24H31NO3 and a molecular weight of 381.52 g/mol. Its IUPAC name is (2S,3S,4aR,10aR)-4a-ethyl-2-methyl-7-[(2-methyl-3-pyridinyl)methoxy]-1,3,4,9,10,10a-hexahydrophenanthrene-2,3-diol.

Molecular Properties

Compound Name(2S,3S,4aR,10aR)-4a-ethyl-2-methyl-7-[(2-methyl-3-pyridinyl)methoxy]-1,3,4,9,10,10a-hexahydrophenanthrene-2,3-diol
PubChem CID70996366
Molecular FormulaC24H31NO3
Molecular Weight381.52 g/mol
Exact Mass381.23
IUPAC Name(2S,3S,4aR,10aR)-4a-ethyl-2-methyl-7-[(2-methyl-3-pyridinyl)methoxy]-1,3,4,9,10,10a-hexahydrophenanthrene-2,3-diol
SMILESCC[C@@]12C[C@H](O)[C@@](C)(O)C[C@H]1CCc1cc(OCc3cccnc3C)ccc12
InChIInChI=1S/C24H31NO3/c1-4-24-14-22(26)23(3,27)13-19(24)8-7-17-12-20(9-10-21(17)24)28-15-18-6-5-11-25-16(18)2/h5-6,9-12,19,22,26-27H,4,7-8,13-15H2,1-3H3/t19-,22+,23+,24-/m1/s1
InChIKeyYLSJKYROCQKYNS-QLBRKBSLSA-N
XLogP4.08
TPSA62.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.52
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S,3S,4aR,10aR)-4a-ethyl-2-methyl-7-[(2-methyl-3-pyridinyl)methoxy]-1,3,4,9,10,10a-hexahydrophenanthrene-2,3-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4aR,10aR)-4a-ethyl-2-methyl-7-[(2-methyl-3-pyridinyl)methoxy]-1,3,4,9,10,10a-hexahydrophenanthrene-2,3-diol?
The IUPAC name of (2S,3S,4aR,10aR)-4a-ethyl-2-methyl-7-[(2-methyl-3-pyridinyl)methoxy]-1,3,4,9,10,10a-hexahydrophenanthrene-2,3-diol (CID 70996366) is (2S,3S,4aR,10aR)-4a-ethyl-2-methyl-7-[(2-methyl-3-pyridinyl)methoxy]-1,3,4,9,10,10a-hexahydrophenanthrene-2,3-diol.
What is the SMILES notation for (2S,3S,4aR,10aR)-4a-ethyl-2-methyl-7-[(2-methyl-3-pyridinyl)methoxy]-1,3,4,9,10,10a-hexahydrophenanthrene-2,3-diol?
The canonical SMILES for (2S,3S,4aR,10aR)-4a-ethyl-2-methyl-7-[(2-methyl-3-pyridinyl)methoxy]-1,3,4,9,10,10a-hexahydrophenanthrene-2,3-diol is CC[C@@]12C[C@H](O)[C@@](C)(O)C[C@H]1CCc1cc(OCc3cccnc3C)ccc12.
What is the InChIKey of (2S,3S,4aR,10aR)-4a-ethyl-2-methyl-7-[(2-methyl-3-pyridinyl)methoxy]-1,3,4,9,10,10a-hexahydrophenanthrene-2,3-diol?
The InChIKey is YLSJKYROCQKYNS-QLBRKBSLSA-N. The full InChI is InChI=1S/C24H31NO3/c1-4-24-14-22(26)23(3,27)13-19(24)8-7-17-12-20(9-10-21(17)24)28-15-18-6-5-11-25-16(18)2/h5-6,9-12,19,22,26-27H,4,7-8,13-15H2,1-3H3/t19-,22+,23+,24-/m1/s1.
What are the key properties of (2S,3S,4aR,10aR)-4a-ethyl-2-methyl-7-[(2-methyl-3-pyridinyl)methoxy]-1,3,4,9,10,10a-hexahydrophenanthrene-2,3-diol?
(2S,3S,4aR,10aR)-4a-ethyl-2-methyl-7-[(2-methyl-3-pyridinyl)methoxy]-1,3,4,9,10,10a-hexahydrophenanthrene-2,3-diol has a molecular weight of 381.52 g/mol, XLogP of 4.08, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4aR,10aR)-4a-ethyl-2-methyl-7-[(2-methyl-3-pyridinyl)methoxy]-1,3,4,9,10,10a-hexahydrophenanthrene-2,3-diol is sourced from PubChem (CID 70996366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).