(2R,4aS,10aR)-4a-benzyl-2-(phenoxymethyl)-7-(pyridin-3-ylmethoxy)-1,3,4,9,10,10a-hexahydrophenanthren-2-ol

C34H35NO3 — CID 68580770

IUPAC(2R,4aS,10aR)-4a-benzyl-2-(phenoxymethyl)-7-(pyridin-3-ylmethoxy)-1,3,4,9,10,10a-hexahydrophenanthren-2-ol
SMILESO[C@]1(COc2ccccc2)CC[C@@]2(Cc3ccccc3)c3ccc(OCc4cccnc4)cc3CC[C@@H]2C1
InChIInChI=1S/C34H35NO3/c36-33(25-38-30-11-5-2-6-12-30)17-18-34(21-26-8-3-1-4-9-26)29(22-33)14-13-28-20-31(15-16-32(28)34)37-24-27-10-7-19-35-23-27/h1-12,15-16,19-20,23,29,36H,13-14,17-18,21-22,24-25H2/t29-,33-,34+/m1/s1
InChIKeyRPTWQRLMWSXJOW-SJZCYFJVSA-N
MW505.66 g/mol
LogP6.70
Rot. Bonds8

About (2R,4aS,10aR)-4a-benzyl-2-(phenoxymethyl)-7-(pyridin-3-ylmethoxy)-1,3,4,9,10,10a-hexahydrophenanthren-2-ol

(2R,4aS,10aR)-4a-benzyl-2-(phenoxymethyl)-7-(pyridin-3-ylmethoxy)-1,3,4,9,10,10a-hexahydrophenanthren-2-ol (PubChem CID 68580770) has the molecular formula C34H35NO3 and a molecular weight of 505.66 g/mol. Its IUPAC name is (2R,4aS,10aR)-4a-benzyl-2-(phenoxymethyl)-7-(pyridin-3-ylmethoxy)-1,3,4,9,10,10a-hexahydrophenanthren-2-ol.

Molecular Properties

Compound Name(2R,4aS,10aR)-4a-benzyl-2-(phenoxymethyl)-7-(pyridin-3-ylmethoxy)-1,3,4,9,10,10a-hexahydrophenanthren-2-ol
PubChem CID68580770
Molecular FormulaC34H35NO3
Molecular Weight505.66 g/mol
Exact Mass505.26
IUPAC Name(2R,4aS,10aR)-4a-benzyl-2-(phenoxymethyl)-7-(pyridin-3-ylmethoxy)-1,3,4,9,10,10a-hexahydrophenanthren-2-ol
SMILESO[C@]1(COc2ccccc2)CC[C@@]2(Cc3ccccc3)c3ccc(OCc4cccnc4)cc3CC[C@@H]2C1
InChIInChI=1S/C34H35NO3/c36-33(25-38-30-11-5-2-6-12-30)17-18-34(21-26-8-3-1-4-9-26)29(22-33)14-13-28-20-31(15-16-32(28)34)37-24-27-10-7-19-35-23-27/h1-12,15-16,19-20,23,29,36H,13-14,17-18,21-22,24-25H2/t29-,33-,34+/m1/s1
InChIKeyRPTWQRLMWSXJOW-SJZCYFJVSA-N
XLogP6.70
TPSA51.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.66
LogP ≤ 56.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2R,4aS,10aR)-4a-benzyl-2-(phenoxymethyl)-7-(pyridin-3-ylmethoxy)-1,3,4,9,10,10a-hexahydrophenanthren-2-ol with MolForge

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Related Compounds

(2R,4aS,10aR)-4a-benzyl-7-[(2-methyl-4-pyridinyl)methoxy]-2-propyl-1,3,4,9,10,10a-hexahydrophenanthren-2-ol
CID 68580775
(2R,4aS,10aR)-4a-benzyl-2-propyl-7-pyrimidin-2-yloxy-1,3,4,9,10,10a-hexahydrophenanthren-2-ol
CID 68582617
(2R,4aS,10aR)-4a-benzyl-7-[(5-methyl-1,2-oxazol-3-yl)methoxy]-2-propyl-1,3,4,9,10,10a-hexahydrophenanthren-2-ol
CID 68583460
[(4bR,7R,8aS)-4b-benzyl-7-hydroxy-7-prop-1-ynyl-5,6,8,8a,9,10-hexahydrophenanthren-2-yl] N-(pyridin-3-ylmethyl)carbamate
CID 68580900
(2R,4aS,10aR)-4a-benzyl-2-prop-1-ynyl-7-(pyridin-2-ylmethoxy)-1,3,4,9,10,10a-hexahydrophenanthren-2-ol
CID 68580882
(2R,4aS,10aR)-4a-benzyl-7-hex-5-enoxy-2-propyl-1,3,4,9,10,10a-hexahydrophenanthren-2-ol
CID 68580530
(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
6-[[(4bS,7R,8aR)-4b-benzyl-7-(ethoxymethyl)-7-hydroxy-5,6,8,8a,9,10-hexahydrophenanthren-2-yl]oxy]pyridine-3-carboxamide
CID 68580740
(2R,4aS,10aR)-4a-benzyl-2-propyl-7-[4-(trifluoromethyl)pyrimidin-2-yl]oxy-1,3,4,9,10,10a-hexahydrophenanthren-2-ol
CID 68581280
(4bS,7R,8aR)-4b-benzyl-7-hydroxy-7-prop-1-ynyl-N-(pyridin-3-ylmethyl)-5,6,8,8a,9,10-hexahydrophenanthrene-2-carboxamide
CID 68580652
(2R,4aS,10aR)-7-[[5-[2-(azetidin-1-yl)ethyl]-1,2,4-oxadiazol-3-yl]methoxy]-4a-benzyl-2-propyl-1,3,4,9,10,10a-hexahydrophenanthren-2-ol
CID 10186109
(4bS,7R,8aR)-4b-benzyl-7-hydroxy-7-methyl-N-pyridin-3-yl-5,6,8,8a,9,10-hexahydrophenanthrene-2-carboxamide
CID 68581411

Frequently Asked Questions

What is the IUPAC name of (2R,4aS,10aR)-4a-benzyl-2-(phenoxymethyl)-7-(pyridin-3-ylmethoxy)-1,3,4,9,10,10a-hexahydrophenanthren-2-ol?
The IUPAC name of (2R,4aS,10aR)-4a-benzyl-2-(phenoxymethyl)-7-(pyridin-3-ylmethoxy)-1,3,4,9,10,10a-hexahydrophenanthren-2-ol (CID 68580770) is (2R,4aS,10aR)-4a-benzyl-2-(phenoxymethyl)-7-(pyridin-3-ylmethoxy)-1,3,4,9,10,10a-hexahydrophenanthren-2-ol.
What is the SMILES notation for (2R,4aS,10aR)-4a-benzyl-2-(phenoxymethyl)-7-(pyridin-3-ylmethoxy)-1,3,4,9,10,10a-hexahydrophenanthren-2-ol?
The canonical SMILES for (2R,4aS,10aR)-4a-benzyl-2-(phenoxymethyl)-7-(pyridin-3-ylmethoxy)-1,3,4,9,10,10a-hexahydrophenanthren-2-ol is O[C@]1(COc2ccccc2)CC[C@@]2(Cc3ccccc3)c3ccc(OCc4cccnc4)cc3CC[C@@H]2C1.
What is the InChIKey of (2R,4aS,10aR)-4a-benzyl-2-(phenoxymethyl)-7-(pyridin-3-ylmethoxy)-1,3,4,9,10,10a-hexahydrophenanthren-2-ol?
The InChIKey is RPTWQRLMWSXJOW-SJZCYFJVSA-N. The full InChI is InChI=1S/C34H35NO3/c36-33(25-38-30-11-5-2-6-12-30)17-18-34(21-26-8-3-1-4-9-26)29(22-33)14-13-28-20-31(15-16-32(28)34)37-24-27-10-7-19-35-23-27/h1-12,15-16,19-20,23,29,36H,13-14,17-18,21-22,24-25H2/t29-,33-,34+/m1/s1.
What are the key properties of (2R,4aS,10aR)-4a-benzyl-2-(phenoxymethyl)-7-(pyridin-3-ylmethoxy)-1,3,4,9,10,10a-hexahydrophenanthren-2-ol?
(2R,4aS,10aR)-4a-benzyl-2-(phenoxymethyl)-7-(pyridin-3-ylmethoxy)-1,3,4,9,10,10a-hexahydrophenanthren-2-ol has a molecular weight of 505.66 g/mol, XLogP of 6.70, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4aS,10aR)-4a-benzyl-2-(phenoxymethyl)-7-(pyridin-3-ylmethoxy)-1,3,4,9,10,10a-hexahydrophenanthren-2-ol is sourced from PubChem (CID 68580770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).