(2R,4aS,4bR,8aS,10aS)-9-amino-2,4,4-trimethyl-5-methylidene-1,2,4a,4b,7,8,8a,10a-octahydrophenanthrene-3,6-dione

C18H25NO2 — CID 138606828

IUPAC(2R,4aS,4bR,8aS,10aS)-9-amino-2,4,4-trimethyl-5-methylidene-1,2,4a,4b,7,8,8a,10a-octahydrophenanthrene-3,6-dione
SMILESC=C1C(=O)CC[C@@H]2C(N)=C[C@H]3C[C@@H](C)C(=O)C(C)(C)[C@@H]3[C@@H]12
InChIInChI=1S/C18H25NO2/c1-9-7-11-8-13(19)12-5-6-14(20)10(2)15(12)16(11)18(3,4)17(9)21/h8-9,11-12,15-16H,2,5-7,19H2,1,3-4H3/t9-,11-,12-,15+,16+/m1/s1
InChIKeyWHNFISYXPUYHDW-DXUMZHCMSA-N
MW287.40 g/mol
LogP2.86
Rot. Bonds

About (2R,4aS,4bR,8aS,10aS)-9-amino-2,4,4-trimethyl-5-methylidene-1,2,4a,4b,7,8,8a,10a-octahydrophenanthrene-3,6-dione

(2R,4aS,4bR,8aS,10aS)-9-amino-2,4,4-trimethyl-5-methylidene-1,2,4a,4b,7,8,8a,10a-octahydrophenanthrene-3,6-dione (PubChem CID 138606828) has the molecular formula C18H25NO2 and a molecular weight of 287.40 g/mol. Its IUPAC name is (2R,4aS,4bR,8aS,10aS)-9-amino-2,4,4-trimethyl-5-methylidene-1,2,4a,4b,7,8,8a,10a-octahydrophenanthrene-3,6-dione.

Molecular Properties

Compound Name(2R,4aS,4bR,8aS,10aS)-9-amino-2,4,4-trimethyl-5-methylidene-1,2,4a,4b,7,8,8a,10a-octahydrophenanthrene-3,6-dione
PubChem CID138606828
Molecular FormulaC18H25NO2
Molecular Weight287.40 g/mol
Exact Mass287.19
IUPAC Name(2R,4aS,4bR,8aS,10aS)-9-amino-2,4,4-trimethyl-5-methylidene-1,2,4a,4b,7,8,8a,10a-octahydrophenanthrene-3,6-dione
SMILESC=C1C(=O)CC[C@@H]2C(N)=C[C@H]3C[C@@H](C)C(=O)C(C)(C)[C@@H]3[C@@H]12
InChIInChI=1S/C18H25NO2/c1-9-7-11-8-13(19)12-5-6-14(20)10(2)15(12)16(11)18(3,4)17(9)21/h8-9,11-12,15-16H,2,5-7,19H2,1,3-4H3/t9-,11-,12-,15+,16+/m1/s1
InChIKeyWHNFISYXPUYHDW-DXUMZHCMSA-N
XLogP2.86
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.40
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2R,4aS,4bR,8aS,10aS)-9-amino-2,4,4-trimethyl-5-methylidene-1,2,4a,4b,7,8,8a,10a-octahydrophenanthrene-3,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,4aS,4bR,8aS,10aS)-9-amino-2,4,4-trimethyl-5-methylidene-1,2,4a,4b,7,8,8a,10a-octahydrophenanthrene-3,6-dione?
The IUPAC name of (2R,4aS,4bR,8aS,10aS)-9-amino-2,4,4-trimethyl-5-methylidene-1,2,4a,4b,7,8,8a,10a-octahydrophenanthrene-3,6-dione (CID 138606828) is (2R,4aS,4bR,8aS,10aS)-9-amino-2,4,4-trimethyl-5-methylidene-1,2,4a,4b,7,8,8a,10a-octahydrophenanthrene-3,6-dione.
What is the SMILES notation for (2R,4aS,4bR,8aS,10aS)-9-amino-2,4,4-trimethyl-5-methylidene-1,2,4a,4b,7,8,8a,10a-octahydrophenanthrene-3,6-dione?
The canonical SMILES for (2R,4aS,4bR,8aS,10aS)-9-amino-2,4,4-trimethyl-5-methylidene-1,2,4a,4b,7,8,8a,10a-octahydrophenanthrene-3,6-dione is C=C1C(=O)CC[C@@H]2C(N)=C[C@H]3C[C@@H](C)C(=O)C(C)(C)[C@@H]3[C@@H]12.
What is the InChIKey of (2R,4aS,4bR,8aS,10aS)-9-amino-2,4,4-trimethyl-5-methylidene-1,2,4a,4b,7,8,8a,10a-octahydrophenanthrene-3,6-dione?
The InChIKey is WHNFISYXPUYHDW-DXUMZHCMSA-N. The full InChI is InChI=1S/C18H25NO2/c1-9-7-11-8-13(19)12-5-6-14(20)10(2)15(12)16(11)18(3,4)17(9)21/h8-9,11-12,15-16H,2,5-7,19H2,1,3-4H3/t9-,11-,12-,15+,16+/m1/s1.
What are the key properties of (2R,4aS,4bR,8aS,10aS)-9-amino-2,4,4-trimethyl-5-methylidene-1,2,4a,4b,7,8,8a,10a-octahydrophenanthrene-3,6-dione?
(2R,4aS,4bR,8aS,10aS)-9-amino-2,4,4-trimethyl-5-methylidene-1,2,4a,4b,7,8,8a,10a-octahydrophenanthrene-3,6-dione has a molecular weight of 287.40 g/mol, XLogP of 2.86, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4aS,4bR,8aS,10aS)-9-amino-2,4,4-trimethyl-5-methylidene-1,2,4a,4b,7,8,8a,10a-octahydrophenanthrene-3,6-dione is sourced from PubChem (CID 138606828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).