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

C31H37NO2 — CID 68580775

IUPAC(2R,4aS,10aR)-4a-benzyl-7-[(2-methyl-4-pyridinyl)methoxy]-2-propyl-1,3,4,9,10,10a-hexahydrophenanthren-2-ol
SMILESCCC[C@@]1(O)CC[C@@]2(Cc3ccccc3)c3ccc(OCc4ccnc(C)c4)cc3CC[C@@H]2C1
InChIInChI=1S/C31H37NO2/c1-3-14-30(33)15-16-31(20-24-7-5-4-6-8-24)27(21-30)10-9-26-19-28(11-12-29(26)31)34-22-25-13-17-32-23(2)18-25/h4-8,11-13,17-19,27,33H,3,9-10,14-16,20-22H2,1-2H3/t27-,30-,31+/m1/s1
InChIKeyYIPKONPGUOWXIH-UPHHSBJESA-N
MW455.64 g/mol
LogP6.73
Rot. Bonds7

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

(2R,4aS,10aR)-4a-benzyl-7-[(2-methyl-4-pyridinyl)methoxy]-2-propyl-1,3,4,9,10,10a-hexahydrophenanthren-2-ol (PubChem CID 68580775) has the molecular formula C31H37NO2 and a molecular weight of 455.64 g/mol. Its IUPAC name is (2R,4aS,10aR)-4a-benzyl-7-[(2-methyl-4-pyridinyl)methoxy]-2-propyl-1,3,4,9,10,10a-hexahydrophenanthren-2-ol.

Molecular Properties

Compound Name(2R,4aS,10aR)-4a-benzyl-7-[(2-methyl-4-pyridinyl)methoxy]-2-propyl-1,3,4,9,10,10a-hexahydrophenanthren-2-ol
PubChem CID68580775
Molecular FormulaC31H37NO2
Molecular Weight455.64 g/mol
Exact Mass455.28
IUPAC Name(2R,4aS,10aR)-4a-benzyl-7-[(2-methyl-4-pyridinyl)methoxy]-2-propyl-1,3,4,9,10,10a-hexahydrophenanthren-2-ol
SMILESCCC[C@@]1(O)CC[C@@]2(Cc3ccccc3)c3ccc(OCc4ccnc(C)c4)cc3CC[C@@H]2C1
InChIInChI=1S/C31H37NO2/c1-3-14-30(33)15-16-31(20-24-7-5-4-6-8-24)27(21-30)10-9-26-19-28(11-12-29(26)31)34-22-25-13-17-32-23(2)18-25/h4-8,11-13,17-19,27,33H,3,9-10,14-16,20-22H2,1-2H3/t27-,30-,31+/m1/s1
InChIKeyYIPKONPGUOWXIH-UPHHSBJESA-N
XLogP6.73
TPSA42.35 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.64
LogP ≤ 56.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R,4aS,10aR)-4a-benzyl-7-[(2-methyl-4-pyridinyl)methoxy]-2-propyl-1,3,4,9,10,10a-hexahydrophenanthren-2-ol?
The IUPAC name of (2R,4aS,10aR)-4a-benzyl-7-[(2-methyl-4-pyridinyl)methoxy]-2-propyl-1,3,4,9,10,10a-hexahydrophenanthren-2-ol (CID 68580775) is (2R,4aS,10aR)-4a-benzyl-7-[(2-methyl-4-pyridinyl)methoxy]-2-propyl-1,3,4,9,10,10a-hexahydrophenanthren-2-ol.
What is the SMILES notation for (2R,4aS,10aR)-4a-benzyl-7-[(2-methyl-4-pyridinyl)methoxy]-2-propyl-1,3,4,9,10,10a-hexahydrophenanthren-2-ol?
The canonical SMILES for (2R,4aS,10aR)-4a-benzyl-7-[(2-methyl-4-pyridinyl)methoxy]-2-propyl-1,3,4,9,10,10a-hexahydrophenanthren-2-ol is CCC[C@@]1(O)CC[C@@]2(Cc3ccccc3)c3ccc(OCc4ccnc(C)c4)cc3CC[C@@H]2C1.
What is the InChIKey of (2R,4aS,10aR)-4a-benzyl-7-[(2-methyl-4-pyridinyl)methoxy]-2-propyl-1,3,4,9,10,10a-hexahydrophenanthren-2-ol?
The InChIKey is YIPKONPGUOWXIH-UPHHSBJESA-N. The full InChI is InChI=1S/C31H37NO2/c1-3-14-30(33)15-16-31(20-24-7-5-4-6-8-24)27(21-30)10-9-26-19-28(11-12-29(26)31)34-22-25-13-17-32-23(2)18-25/h4-8,11-13,17-19,27,33H,3,9-10,14-16,20-22H2,1-2H3/t27-,30-,31+/m1/s1.
What are the key properties of (2R,4aS,10aR)-4a-benzyl-7-[(2-methyl-4-pyridinyl)methoxy]-2-propyl-1,3,4,9,10,10a-hexahydrophenanthren-2-ol?
(2R,4aS,10aR)-4a-benzyl-7-[(2-methyl-4-pyridinyl)methoxy]-2-propyl-1,3,4,9,10,10a-hexahydrophenanthren-2-ol has a molecular weight of 455.64 g/mol, XLogP of 6.73, 7 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-7-[(2-methyl-4-pyridinyl)methoxy]-2-propyl-1,3,4,9,10,10a-hexahydrophenanthren-2-ol is sourced from PubChem (CID 68580775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).