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

C26H31NO3 — CID 10386584

IUPAC(2R,3S,4aR,10aR)-4a-ethyl-7-[(2-methyl-3-pyridinyl)methoxy]-2-prop-1-ynyl-1,3,4,9,10,10a-hexahydrophenanthrene-2,3-diol
SMILESCC#C[C@]1(O)C[C@H]2CCc3cc(OCc4cccnc4C)ccc3[C@]2(CC)C[C@@H]1O
InChIInChI=1S/C26H31NO3/c1-4-12-26(29)15-21-9-8-19-14-22(30-17-20-7-6-13-27-18(20)3)10-11-23(19)25(21,5-2)16-24(26)28/h6-7,10-11,13-14,21,24,28-29H,5,8-9,15-17H2,1-3H3/t21-,24+,25-,26+/m1/s1
InChIKeyBTHZQGVEPROJRV-DMKHAHDWSA-N
MW405.54 g/mol
LogP4.09
Rot. Bonds4

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

(2R,3S,4aR,10aR)-4a-ethyl-7-[(2-methyl-3-pyridinyl)methoxy]-2-prop-1-ynyl-1,3,4,9,10,10a-hexahydrophenanthrene-2,3-diol (PubChem CID 10386584) has the molecular formula C26H31NO3 and a molecular weight of 405.54 g/mol. Its IUPAC name is (2R,3S,4aR,10aR)-4a-ethyl-7-[(2-methyl-3-pyridinyl)methoxy]-2-prop-1-ynyl-1,3,4,9,10,10a-hexahydrophenanthrene-2,3-diol.

Molecular Properties

Compound Name(2R,3S,4aR,10aR)-4a-ethyl-7-[(2-methyl-3-pyridinyl)methoxy]-2-prop-1-ynyl-1,3,4,9,10,10a-hexahydrophenanthrene-2,3-diol
PubChem CID10386584
Molecular FormulaC26H31NO3
Molecular Weight405.54 g/mol
Exact Mass405.23
IUPAC Name(2R,3S,4aR,10aR)-4a-ethyl-7-[(2-methyl-3-pyridinyl)methoxy]-2-prop-1-ynyl-1,3,4,9,10,10a-hexahydrophenanthrene-2,3-diol
SMILESCC#C[C@]1(O)C[C@H]2CCc3cc(OCc4cccnc4C)ccc3[C@]2(CC)C[C@@H]1O
InChIInChI=1S/C26H31NO3/c1-4-12-26(29)15-21-9-8-19-14-22(30-17-20-7-6-13-27-18(20)3)10-11-23(19)25(21,5-2)16-24(26)28/h6-7,10-11,13-14,21,24,28-29H,5,8-9,15-17H2,1-3H3/t21-,24+,25-,26+/m1/s1
InChIKeyBTHZQGVEPROJRV-DMKHAHDWSA-N
XLogP4.09
TPSA62.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.54
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R,3R,4aR,10aR)-4a-ethyl-3-methyl-2-pyridin-2-yl-4,9,10,10a-tetrahydro-1H-phenanthrene-2,3,7-triol
CID 10450738
(2R,3S,4aR,10aR)-4a-Ethyl-7-(2-methylpyridin-3-ylmethoxy)-2-phenyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene-2,3-diol
CID 25235364
(2R,4aR,10aR)-4a-Ethyl-2-prop-1-ynyl-7-(pyridin-4-ylmethoxy)-1,2,3,4,4a,9,10,10a-octahydrophenanthren-2-ol
CID 25258611
(2R,3R,4aR,10aR)-4a-Ethyl-3-methyl-2-pyridin-4-yl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene-2,3,7-triol
CID 58742335
(2R,3R,4aR,10aR)-4a-Ethyl-3-methyl-2-pyridin-3-yl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene-2,3,7-triol
CID 58742377
(2R,4aR,10aR)-4a-Ethyl-7-(2-methylpyridin-3-ylmethoxy)-2-prop-1-ynyl-1,2,3,4,4a,9,10,10a-octahydrophenanthren-2-ol
CID 25258381
(2R,4aR,10aR)-4a-Ethyl-7-(2-methylpyridin-3-ylmethoxy)-2-phenyl-1,2,3,4,4a,9,10,10a-octahydrophenanthren-2-ol
CID 25258382
2-[3-Fluoro-5-(3-pyridin-2-ylprop-2-ynoxy)phenyl]butane-1,2-diol
CID 44416124
(1-(3-(7-((5-(2-Fluorophenyl)pyridin-2-yl)methoxy)-1,2,3,4-tetrahydronaphthalen-1-yl)propyl)piperidin-3-yl)methanol
CID 44438473
(8S,9S,13S,14S)-2-methoxy-13-methyl-17-pyridin-4-yl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-ol
CID 118713648
(8R,9S,13S,14S,17S)-13-methyl-3-(pyridin-3-ylmethoxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 145976850
2-(4-Cyclohexyloxy-5-methyl-pyridin-2-yl)-3-naphthalen-1-yl-propan-1-ol
CID 21957575

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4aR,10aR)-4a-ethyl-7-[(2-methyl-3-pyridinyl)methoxy]-2-prop-1-ynyl-1,3,4,9,10,10a-hexahydrophenanthrene-2,3-diol?
The IUPAC name of (2R,3S,4aR,10aR)-4a-ethyl-7-[(2-methyl-3-pyridinyl)methoxy]-2-prop-1-ynyl-1,3,4,9,10,10a-hexahydrophenanthrene-2,3-diol (CID 10386584) is (2R,3S,4aR,10aR)-4a-ethyl-7-[(2-methyl-3-pyridinyl)methoxy]-2-prop-1-ynyl-1,3,4,9,10,10a-hexahydrophenanthrene-2,3-diol.
What is the SMILES notation for (2R,3S,4aR,10aR)-4a-ethyl-7-[(2-methyl-3-pyridinyl)methoxy]-2-prop-1-ynyl-1,3,4,9,10,10a-hexahydrophenanthrene-2,3-diol?
The canonical SMILES for (2R,3S,4aR,10aR)-4a-ethyl-7-[(2-methyl-3-pyridinyl)methoxy]-2-prop-1-ynyl-1,3,4,9,10,10a-hexahydrophenanthrene-2,3-diol is CC#C[C@]1(O)C[C@H]2CCc3cc(OCc4cccnc4C)ccc3[C@]2(CC)C[C@@H]1O.
What is the InChIKey of (2R,3S,4aR,10aR)-4a-ethyl-7-[(2-methyl-3-pyridinyl)methoxy]-2-prop-1-ynyl-1,3,4,9,10,10a-hexahydrophenanthrene-2,3-diol?
The InChIKey is BTHZQGVEPROJRV-DMKHAHDWSA-N. The full InChI is InChI=1S/C26H31NO3/c1-4-12-26(29)15-21-9-8-19-14-22(30-17-20-7-6-13-27-18(20)3)10-11-23(19)25(21,5-2)16-24(26)28/h6-7,10-11,13-14,21,24,28-29H,5,8-9,15-17H2,1-3H3/t21-,24+,25-,26+/m1/s1.
What are the key properties of (2R,3S,4aR,10aR)-4a-ethyl-7-[(2-methyl-3-pyridinyl)methoxy]-2-prop-1-ynyl-1,3,4,9,10,10a-hexahydrophenanthrene-2,3-diol?
(2R,3S,4aR,10aR)-4a-ethyl-7-[(2-methyl-3-pyridinyl)methoxy]-2-prop-1-ynyl-1,3,4,9,10,10a-hexahydrophenanthrene-2,3-diol has a molecular weight of 405.54 g/mol, XLogP of 4.09, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4aR,10aR)-4a-ethyl-7-[(2-methyl-3-pyridinyl)methoxy]-2-prop-1-ynyl-1,3,4,9,10,10a-hexahydrophenanthrene-2,3-diol is sourced from PubChem (CID 10386584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).