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

C26H31NO2 — CID 25258381

IUPAC(2R,4aR,10aR)-4a-ethyl-7-[(2-methyl-3-pyridinyl)methoxy]-2-prop-1-ynyl-1,3,4,9,10,10a-hexahydrophenanthren-2-ol
SMILESCC#C[C@@]1(O)CC[C@@]2(CC)c3ccc(OCc4cccnc4C)cc3CC[C@@H]2C1
InChIInChI=1S/C26H31NO2/c1-4-12-25(28)13-14-26(5-2)22(17-25)9-8-20-16-23(10-11-24(20)26)29-18-21-7-6-15-27-19(21)3/h6-7,10-11,15-16,22,28H,5,8-9,13-14,17-18H2,1-3H3/t22-,25-,26-/m1/s1
InChIKeyQURQZQPYRJKKHS-DNRSQYFGSA-N
MW389.54 g/mol
LogP5.12
Rot. Bonds4

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

(2R,4aR,10aR)-4a-ethyl-7-[(2-methyl-3-pyridinyl)methoxy]-2-prop-1-ynyl-1,3,4,9,10,10a-hexahydrophenanthren-2-ol (PubChem CID 25258381) has the molecular formula C26H31NO2 and a molecular weight of 389.54 g/mol. Its IUPAC name is (2R,4aR,10aR)-4a-ethyl-7-[(2-methyl-3-pyridinyl)methoxy]-2-prop-1-ynyl-1,3,4,9,10,10a-hexahydrophenanthren-2-ol.

Molecular Properties

Compound Name(2R,4aR,10aR)-4a-ethyl-7-[(2-methyl-3-pyridinyl)methoxy]-2-prop-1-ynyl-1,3,4,9,10,10a-hexahydrophenanthren-2-ol
PubChem CID25258381
Molecular FormulaC26H31NO2
Molecular Weight389.54 g/mol
Exact Mass389.24
IUPAC Name(2R,4aR,10aR)-4a-ethyl-7-[(2-methyl-3-pyridinyl)methoxy]-2-prop-1-ynyl-1,3,4,9,10,10a-hexahydrophenanthren-2-ol
SMILESCC#C[C@@]1(O)CC[C@@]2(CC)c3ccc(OCc4cccnc4C)cc3CC[C@@H]2C1
InChIInChI=1S/C26H31NO2/c1-4-12-25(28)13-14-26(5-2)22(17-25)9-8-20-16-23(10-11-24(20)26)29-18-21-7-6-15-27-19(21)3/h6-7,10-11,15-16,22,28H,5,8-9,13-14,17-18H2,1-3H3/t22-,25-,26-/m1/s1
InChIKeyQURQZQPYRJKKHS-DNRSQYFGSA-N
XLogP5.12
TPSA42.35 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.54
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2R,4aR,10aR)-4a-ethyl-7-[(2-methyl-3-pyridinyl)methoxy]-2-prop-1-ynyl-1,3,4,9,10,10a-hexahydrophenanthren-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,4aR,10aR)-4a-ethyl-7-[(2-methyl-3-pyridinyl)methoxy]-2-prop-1-ynyl-1,3,4,9,10,10a-hexahydrophenanthren-2-ol?
The IUPAC name of (2R,4aR,10aR)-4a-ethyl-7-[(2-methyl-3-pyridinyl)methoxy]-2-prop-1-ynyl-1,3,4,9,10,10a-hexahydrophenanthren-2-ol (CID 25258381) is (2R,4aR,10aR)-4a-ethyl-7-[(2-methyl-3-pyridinyl)methoxy]-2-prop-1-ynyl-1,3,4,9,10,10a-hexahydrophenanthren-2-ol.
What is the SMILES notation for (2R,4aR,10aR)-4a-ethyl-7-[(2-methyl-3-pyridinyl)methoxy]-2-prop-1-ynyl-1,3,4,9,10,10a-hexahydrophenanthren-2-ol?
The canonical SMILES for (2R,4aR,10aR)-4a-ethyl-7-[(2-methyl-3-pyridinyl)methoxy]-2-prop-1-ynyl-1,3,4,9,10,10a-hexahydrophenanthren-2-ol is CC#C[C@@]1(O)CC[C@@]2(CC)c3ccc(OCc4cccnc4C)cc3CC[C@@H]2C1.
What is the InChIKey of (2R,4aR,10aR)-4a-ethyl-7-[(2-methyl-3-pyridinyl)methoxy]-2-prop-1-ynyl-1,3,4,9,10,10a-hexahydrophenanthren-2-ol?
The InChIKey is QURQZQPYRJKKHS-DNRSQYFGSA-N. The full InChI is InChI=1S/C26H31NO2/c1-4-12-25(28)13-14-26(5-2)22(17-25)9-8-20-16-23(10-11-24(20)26)29-18-21-7-6-15-27-19(21)3/h6-7,10-11,15-16,22,28H,5,8-9,13-14,17-18H2,1-3H3/t22-,25-,26-/m1/s1.
What are the key properties of (2R,4aR,10aR)-4a-ethyl-7-[(2-methyl-3-pyridinyl)methoxy]-2-prop-1-ynyl-1,3,4,9,10,10a-hexahydrophenanthren-2-ol?
(2R,4aR,10aR)-4a-ethyl-7-[(2-methyl-3-pyridinyl)methoxy]-2-prop-1-ynyl-1,3,4,9,10,10a-hexahydrophenanthren-2-ol has a molecular weight of 389.54 g/mol, XLogP of 5.12, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4aR,10aR)-4a-ethyl-7-[(2-methyl-3-pyridinyl)methoxy]-2-prop-1-ynyl-1,3,4,9,10,10a-hexahydrophenanthren-2-ol is sourced from PubChem (CID 25258381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).