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

C32H35NO2 — CID 68581981

IUPAC(2R,4aS,10aR)-4a-benzyl-2-but-1-ynyl-7-[(2-methyl-3-pyridinyl)methoxy]-1,3,4,9,10,10a-hexahydrophenanthren-2-ol
SMILESCCC#C[C@@]1(O)CC[C@@]2(Cc3ccccc3)c3ccc(OCc4cccnc4C)cc3CC[C@@H]2C1
InChIInChI=1S/C32H35NO2/c1-3-4-16-31(34)17-18-32(21-25-9-6-5-7-10-25)28(22-31)13-12-26-20-29(14-15-30(26)32)35-23-27-11-8-19-33-24(27)2/h5-11,14-15,19-20,28,34H,3,12-13,17-18,21-23H2,1-2H3/t28-,31-,32+/m1/s1
InChIKeyCEXJUNJSZITGMF-ADVLSPMASA-N
MW465.64 g/mol
LogP6.34
Rot. Bonds5

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

(2R,4aS,10aR)-4a-benzyl-2-but-1-ynyl-7-[(2-methyl-3-pyridinyl)methoxy]-1,3,4,9,10,10a-hexahydrophenanthren-2-ol (PubChem CID 68581981) has the molecular formula C32H35NO2 and a molecular weight of 465.64 g/mol. Its IUPAC name is (2R,4aS,10aR)-4a-benzyl-2-but-1-ynyl-7-[(2-methyl-3-pyridinyl)methoxy]-1,3,4,9,10,10a-hexahydrophenanthren-2-ol.

Molecular Properties

Compound Name(2R,4aS,10aR)-4a-benzyl-2-but-1-ynyl-7-[(2-methyl-3-pyridinyl)methoxy]-1,3,4,9,10,10a-hexahydrophenanthren-2-ol
PubChem CID68581981
Molecular FormulaC32H35NO2
Molecular Weight465.64 g/mol
Exact Mass465.27
IUPAC Name(2R,4aS,10aR)-4a-benzyl-2-but-1-ynyl-7-[(2-methyl-3-pyridinyl)methoxy]-1,3,4,9,10,10a-hexahydrophenanthren-2-ol
SMILESCCC#C[C@@]1(O)CC[C@@]2(Cc3ccccc3)c3ccc(OCc4cccnc4C)cc3CC[C@@H]2C1
InChIInChI=1S/C32H35NO2/c1-3-4-16-31(34)17-18-32(21-25-9-6-5-7-10-25)28(22-31)13-12-26-20-29(14-15-30(26)32)35-23-27-11-8-19-33-24(27)2/h5-11,14-15,19-20,28,34H,3,12-13,17-18,21-23H2,1-2H3/t28-,31-,32+/m1/s1
InChIKeyCEXJUNJSZITGMF-ADVLSPMASA-N
XLogP6.34
TPSA42.35 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.64
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,4aS,10aR)-4a-benzyl-2-but-1-ynyl-7-[(2-methyl-3-pyridinyl)methoxy]-1,3,4,9,10,10a-hexahydrophenanthren-2-ol?
The IUPAC name of (2R,4aS,10aR)-4a-benzyl-2-but-1-ynyl-7-[(2-methyl-3-pyridinyl)methoxy]-1,3,4,9,10,10a-hexahydrophenanthren-2-ol (CID 68581981) is (2R,4aS,10aR)-4a-benzyl-2-but-1-ynyl-7-[(2-methyl-3-pyridinyl)methoxy]-1,3,4,9,10,10a-hexahydrophenanthren-2-ol.
What is the SMILES notation for (2R,4aS,10aR)-4a-benzyl-2-but-1-ynyl-7-[(2-methyl-3-pyridinyl)methoxy]-1,3,4,9,10,10a-hexahydrophenanthren-2-ol?
The canonical SMILES for (2R,4aS,10aR)-4a-benzyl-2-but-1-ynyl-7-[(2-methyl-3-pyridinyl)methoxy]-1,3,4,9,10,10a-hexahydrophenanthren-2-ol is CCC#C[C@@]1(O)CC[C@@]2(Cc3ccccc3)c3ccc(OCc4cccnc4C)cc3CC[C@@H]2C1.
What is the InChIKey of (2R,4aS,10aR)-4a-benzyl-2-but-1-ynyl-7-[(2-methyl-3-pyridinyl)methoxy]-1,3,4,9,10,10a-hexahydrophenanthren-2-ol?
The InChIKey is CEXJUNJSZITGMF-ADVLSPMASA-N. The full InChI is InChI=1S/C32H35NO2/c1-3-4-16-31(34)17-18-32(21-25-9-6-5-7-10-25)28(22-31)13-12-26-20-29(14-15-30(26)32)35-23-27-11-8-19-33-24(27)2/h5-11,14-15,19-20,28,34H,3,12-13,17-18,21-23H2,1-2H3/t28-,31-,32+/m1/s1.
What are the key properties of (2R,4aS,10aR)-4a-benzyl-2-but-1-ynyl-7-[(2-methyl-3-pyridinyl)methoxy]-1,3,4,9,10,10a-hexahydrophenanthren-2-ol?
(2R,4aS,10aR)-4a-benzyl-2-but-1-ynyl-7-[(2-methyl-3-pyridinyl)methoxy]-1,3,4,9,10,10a-hexahydrophenanthren-2-ol has a molecular weight of 465.64 g/mol, XLogP of 6.34, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4aS,10aR)-4a-benzyl-2-but-1-ynyl-7-[(2-methyl-3-pyridinyl)methoxy]-1,3,4,9,10,10a-hexahydrophenanthren-2-ol is sourced from PubChem (CID 68581981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).