(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

C29H35NO3 — CID 68583460

IUPAC(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
SMILESCCC[C@@]1(O)CC[C@@]2(Cc3ccccc3)c3ccc(OCc4cc(C)on4)cc3CC[C@@H]2C1
InChIInChI=1S/C29H35NO3/c1-3-13-28(31)14-15-29(18-22-7-5-4-6-8-22)24(19-28)10-9-23-17-26(11-12-27(23)29)32-20-25-16-21(2)33-30-25/h4-8,11-12,16-17,24,31H,3,9-10,13-15,18-20H2,1-2H3/t24-,28-,29+/m1/s1
InChIKeyPRLQAHHIDKXCSP-USOMCTOXSA-N
MW445.60 g/mol
LogP6.32
Rot. Bonds7

About (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

(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 (PubChem CID 68583460) has the molecular formula C29H35NO3 and a molecular weight of 445.60 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID68583460
Molecular FormulaC29H35NO3
Molecular Weight445.60 g/mol
Exact Mass445.26
IUPAC Name(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
SMILESCCC[C@@]1(O)CC[C@@]2(Cc3ccccc3)c3ccc(OCc4cc(C)on4)cc3CC[C@@H]2C1
InChIInChI=1S/C29H35NO3/c1-3-13-28(31)14-15-29(18-22-7-5-4-6-8-22)24(19-28)10-9-23-17-26(11-12-27(23)29)32-20-25-16-21(2)33-30-25/h4-8,11-12,16-17,24,31H,3,9-10,13-15,18-20H2,1-2H3/t24-,28-,29+/m1/s1
InChIKeyPRLQAHHIDKXCSP-USOMCTOXSA-N
XLogP6.32
TPSA55.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.60
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (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 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-7-hex-5-enoxy-2-propyl-1,3,4,9,10,10a-hexahydrophenanthren-2-ol
CID 68580530
(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)-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
(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
(2R,4aS,10aR)-4a-benzyl-2-(phenoxymethyl)-7-(pyridin-3-ylmethoxy)-1,3,4,9,10,10a-hexahydrophenanthren-2-ol
CID 68580770
(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-2-but-1-ynyl-7-[(2-methyl-3-pyridinyl)methoxy]-1,3,4,9,10,10a-hexahydrophenanthren-2-ol
CID 68581981
(1R,11R,13S)-1-benzyl-13-hydroxy-N-(2-methyl-3-pyridinyl)-13-propyltricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-5-carboxamide
CID 140595343
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
(4aS,10aR)-4a-[[3-[(1-methylpiperidin-4-yl)amino]phenyl]methyl]-2-propyl-1,3,4,9,10,10a-hexahydrophenanthrene-2,7-diol
CID 68580823
(2R,3R,4aR,10aR)-7-[[5-[(dimethylamino)methyl]-1,2,4-oxadiazol-3-yl]methoxy]-4a-ethyl-3-methyl-2-phenyl-4,9,10,10a-tetrahydro-1H-phenanthrene-2,3-diol
CID 58742313

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCC[C@@]1(O)CC[C@@]2(Cc3ccccc3)c3ccc(OCc4cc(C)on4)cc3CC[C@@H]2C1.
What is the InChIKey of (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?
The InChIKey is PRLQAHHIDKXCSP-USOMCTOXSA-N. The full InChI is InChI=1S/C29H35NO3/c1-3-13-28(31)14-15-29(18-22-7-5-4-6-8-22)24(19-28)10-9-23-17-26(11-12-27(23)29)32-20-25-16-21(2)33-30-25/h4-8,11-12,16-17,24,31H,3,9-10,13-15,18-20H2,1-2H3/t24-,28-,29+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 445.60 g/mol, XLogP of 6.32, 7 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-7-[(5-methyl-1,2-oxazol-3-yl)methoxy]-2-propyl-1,3,4,9,10,10a-hexahydrophenanthren-2-ol is sourced from PubChem (CID 68583460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).