(4aS,8aR)-2-hydroxy-8a-(hydroxymethyl)-1,1,4a-trimethyl-6-oxo-2,7,8,9,10,10a-hexahydrophenanthrene-3-carbonitrile

C19H25NO3 — CID 142265697

IUPAC(4aS,8aR)-2-hydroxy-8a-(hydroxymethyl)-1,1,4a-trimethyl-6-oxo-2,7,8,9,10,10a-hexahydrophenanthrene-3-carbonitrile
SMILESCC1(C)C(O)C(C#N)=C[C@]2(C)C3=CC(=O)CC[C@]3(CO)CCC12
InChIInChI=1S/C19H25NO3/c1-17(2)14-5-7-19(11-21)6-4-13(22)8-15(19)18(14,3)9-12(10-20)16(17)23/h8-9,14,16,21,23H,4-7,11H2,1-3H3/t14?,16?,18-,19+/m0/s1
InChIKeyXBMJSBFFQLQPAC-NHSGJMAASA-N
MW315.41 g/mol
LogP2.52
Rot. Bonds1

About (4aS,8aR)-2-hydroxy-8a-(hydroxymethyl)-1,1,4a-trimethyl-6-oxo-2,7,8,9,10,10a-hexahydrophenanthrene-3-carbonitrile

(4aS,8aR)-2-hydroxy-8a-(hydroxymethyl)-1,1,4a-trimethyl-6-oxo-2,7,8,9,10,10a-hexahydrophenanthrene-3-carbonitrile (PubChem CID 142265697) has the molecular formula C19H25NO3 and a molecular weight of 315.41 g/mol. Its IUPAC name is (4aS,8aR)-2-hydroxy-8a-(hydroxymethyl)-1,1,4a-trimethyl-6-oxo-2,7,8,9,10,10a-hexahydrophenanthrene-3-carbonitrile.

Molecular Properties

Compound Name(4aS,8aR)-2-hydroxy-8a-(hydroxymethyl)-1,1,4a-trimethyl-6-oxo-2,7,8,9,10,10a-hexahydrophenanthrene-3-carbonitrile
PubChem CID142265697
Molecular FormulaC19H25NO3
Molecular Weight315.41 g/mol
Exact Mass315.18
IUPAC Name(4aS,8aR)-2-hydroxy-8a-(hydroxymethyl)-1,1,4a-trimethyl-6-oxo-2,7,8,9,10,10a-hexahydrophenanthrene-3-carbonitrile
SMILESCC1(C)C(O)C(C#N)=C[C@]2(C)C3=CC(=O)CC[C@]3(CO)CCC12
InChIInChI=1S/C19H25NO3/c1-17(2)14-5-7-19(11-21)6-4-13(22)8-15(19)18(14,3)9-12(10-20)16(17)23/h8-9,14,16,21,23H,4-7,11H2,1-3H3/t14?,16?,18-,19+/m0/s1
InChIKeyXBMJSBFFQLQPAC-NHSGJMAASA-N
XLogP2.52
TPSA81.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.41
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(10aR)-7-hydroxy-4b,8,8-trimethyl-3-oxo-7,8a,9,10-tetrahydrophenanthrene-2,6,10a-tricarbonitrile
CID 142265734
(4aR,6aR,6aS,6bR,8aS,12aS,14bS)-8a-(dimethylamino)-3-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-13-oxo-4a,5,6,6a,7,8,9,10,12,12a-decahydro-3H-picene-2-carbonitrile
CID 155021726
(4aR,6aR,6aS,6bR,8aS,12aS,14bS)-8a-(dimethoxyphosphorylmethyl)-3-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-13-oxo-4a,5,6,6a,7,8,9,10,12,12a-decahydro-3H-picene-2-carbonitrile
CID 146506162
(4aR,6aR,11aS)-4a-(hydroxymethyl)-7,7,11a-trimethyl-3,4,5,6,6a,11-hexahydronaphtho[1,2-f][1,2]benzoxazol-2-one
CID 58802154
(4aR,8aR,10aS)-1,1,4a,8a-tetramethyl-2,6-dioxo-8,9,10,10a-tetrahydro-7H-phenanthrene-3-carbonitrile
CID 54580982
(4aR,6aS,6bR,8aR,14bS)-3-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-8a-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-13-oxo-4a,5,6,6a,7,8,9,10,12,12a-decahydro-3H-picene-2-carbonitrile
CID 129234622
[2-[[(4aS,6aR,6bS,8aR,12aS,14aR,14bS)-11-cyano-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-14-oxo-3,4,5,6,7,8,8a,10,14a,14b-decahydro-1H-picen-4a-yl]amino]ethyl-methyl-oxo-λ6-sulfanylidene]cyanamide
CID 146506157
(4aR,8aR,10aR)-8a-(hydroxymethyl)-1,1,4a-trimethyl-3,4,6,7,8,9,10,10a-octahydrophenanthren-2-one
CID 59301055
(4aS,8aS,10aR)-8a-(hydroxymethyl)-1,1,4a-trimethyl-3,4,6,7,8,9,10,10a-octahydrophenanthren-2-one
CID 11507370
8a-(hydroxymethyl)-1,1,4a-trimethyl-3,4,6,7,8,9,10,10a-octahydrophenanthren-2-one
CID 59826471
(10aS)-8a-(hydroxymethyl)-1,1,4a-trimethyl-3,4,6,7,8,9,10,10a-octahydrophenanthren-2-one
CID 70936750
ethane;8-hydroxy-1,4a,8a-trimethyl-2,6-dioxo-1,7,8,9,10,10a-hexahydrophenanthrene-3-carbonitrile
CID 142265776

Frequently Asked Questions

What is the IUPAC name of (4aS,8aR)-2-hydroxy-8a-(hydroxymethyl)-1,1,4a-trimethyl-6-oxo-2,7,8,9,10,10a-hexahydrophenanthrene-3-carbonitrile?
The IUPAC name of (4aS,8aR)-2-hydroxy-8a-(hydroxymethyl)-1,1,4a-trimethyl-6-oxo-2,7,8,9,10,10a-hexahydrophenanthrene-3-carbonitrile (CID 142265697) is (4aS,8aR)-2-hydroxy-8a-(hydroxymethyl)-1,1,4a-trimethyl-6-oxo-2,7,8,9,10,10a-hexahydrophenanthrene-3-carbonitrile.
What is the SMILES notation for (4aS,8aR)-2-hydroxy-8a-(hydroxymethyl)-1,1,4a-trimethyl-6-oxo-2,7,8,9,10,10a-hexahydrophenanthrene-3-carbonitrile?
The canonical SMILES for (4aS,8aR)-2-hydroxy-8a-(hydroxymethyl)-1,1,4a-trimethyl-6-oxo-2,7,8,9,10,10a-hexahydrophenanthrene-3-carbonitrile is CC1(C)C(O)C(C#N)=C[C@]2(C)C3=CC(=O)CC[C@]3(CO)CCC12.
What is the InChIKey of (4aS,8aR)-2-hydroxy-8a-(hydroxymethyl)-1,1,4a-trimethyl-6-oxo-2,7,8,9,10,10a-hexahydrophenanthrene-3-carbonitrile?
The InChIKey is XBMJSBFFQLQPAC-NHSGJMAASA-N. The full InChI is InChI=1S/C19H25NO3/c1-17(2)14-5-7-19(11-21)6-4-13(22)8-15(19)18(14,3)9-12(10-20)16(17)23/h8-9,14,16,21,23H,4-7,11H2,1-3H3/t14?,16?,18-,19+/m0/s1.
What are the key properties of (4aS,8aR)-2-hydroxy-8a-(hydroxymethyl)-1,1,4a-trimethyl-6-oxo-2,7,8,9,10,10a-hexahydrophenanthrene-3-carbonitrile?
(4aS,8aR)-2-hydroxy-8a-(hydroxymethyl)-1,1,4a-trimethyl-6-oxo-2,7,8,9,10,10a-hexahydrophenanthrene-3-carbonitrile has a molecular weight of 315.41 g/mol, XLogP of 2.52, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-2-hydroxy-8a-(hydroxymethyl)-1,1,4a-trimethyl-6-oxo-2,7,8,9,10,10a-hexahydrophenanthrene-3-carbonitrile is sourced from PubChem (CID 142265697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).