(8R,9S,10R,13S,14S)-4-imino-1,10,13-trimethyl-6-methylidene-7,8,9,11,12,14,15,16-octahydro-5H-cyclopenta[a]phenanthrene-3,17-dione

C21H27NO2 — CID 57069537

IUPAC(8R,9S,10R,13S,14S)-4-imino-1,10,13-trimethyl-6-methylidene-7,8,9,11,12,14,15,16-octahydro-5H-cyclopenta[a]phenanthrene-3,17-dione
SMILES[H]/N=C1\C(=O)C=C(C)[C@@]2(C)C1C(=C)C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C21H27NO2/c1-11-9-13-14-5-6-17(24)20(14,3)8-7-15(13)21(4)12(2)10-16(23)19(22)18(11)21/h10,13-15,18,22H,1,5-9H2,2-4H3/b22-19+/t13-,14-,15-,18?,20-,21+/m0/s1
InChIKeyQFQVACKELDULPR-KIEQVWLNSA-N
MW325.45 g/mol
LogP4.13
Rot. Bonds

About (8R,9S,10R,13S,14S)-4-imino-1,10,13-trimethyl-6-methylidene-7,8,9,11,12,14,15,16-octahydro-5H-cyclopenta[a]phenanthrene-3,17-dione

(8R,9S,10R,13S,14S)-4-imino-1,10,13-trimethyl-6-methylidene-7,8,9,11,12,14,15,16-octahydro-5H-cyclopenta[a]phenanthrene-3,17-dione (PubChem CID 57069537) has the molecular formula C21H27NO2 and a molecular weight of 325.45 g/mol. Its IUPAC name is (8R,9S,10R,13S,14S)-4-imino-1,10,13-trimethyl-6-methylidene-7,8,9,11,12,14,15,16-octahydro-5H-cyclopenta[a]phenanthrene-3,17-dione.

Molecular Properties

Compound Name(8R,9S,10R,13S,14S)-4-imino-1,10,13-trimethyl-6-methylidene-7,8,9,11,12,14,15,16-octahydro-5H-cyclopenta[a]phenanthrene-3,17-dione
PubChem CID57069537
Molecular FormulaC21H27NO2
Molecular Weight325.45 g/mol
Exact Mass325.20
IUPAC Name(8R,9S,10R,13S,14S)-4-imino-1,10,13-trimethyl-6-methylidene-7,8,9,11,12,14,15,16-octahydro-5H-cyclopenta[a]phenanthrene-3,17-dione
SMILES[H]/N=C1\C(=O)C=C(C)[C@@]2(C)C1C(=C)C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C21H27NO2/c1-11-9-13-14-5-6-17(24)20(14,3)8-7-15(13)21(4)12(2)10-16(23)19(22)18(11)21/h10,13-15,18,22H,1,5-9H2,2-4H3/b22-19+/t13-,14-,15-,18?,20-,21+/m0/s1
InChIKeyQFQVACKELDULPR-KIEQVWLNSA-N
XLogP4.13
TPSA57.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.45
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (8R,9S,10R,13S,14S)-4-imino-1,10,13-trimethyl-6-methylidene-7,8,9,11,12,14,15,16-octahydro-5H-cyclopenta[a]phenanthrene-3,17-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (8R,9S,10R,13S,14S)-4-imino-1,10,13-trimethyl-6-methylidene-7,8,9,11,12,14,15,16-octahydro-5H-cyclopenta[a]phenanthrene-3,17-dione?
The IUPAC name of (8R,9S,10R,13S,14S)-4-imino-1,10,13-trimethyl-6-methylidene-7,8,9,11,12,14,15,16-octahydro-5H-cyclopenta[a]phenanthrene-3,17-dione (CID 57069537) is (8R,9S,10R,13S,14S)-4-imino-1,10,13-trimethyl-6-methylidene-7,8,9,11,12,14,15,16-octahydro-5H-cyclopenta[a]phenanthrene-3,17-dione.
What is the SMILES notation for (8R,9S,10R,13S,14S)-4-imino-1,10,13-trimethyl-6-methylidene-7,8,9,11,12,14,15,16-octahydro-5H-cyclopenta[a]phenanthrene-3,17-dione?
The canonical SMILES for (8R,9S,10R,13S,14S)-4-imino-1,10,13-trimethyl-6-methylidene-7,8,9,11,12,14,15,16-octahydro-5H-cyclopenta[a]phenanthrene-3,17-dione is [H]/N=C1\C(=O)C=C(C)[C@@]2(C)C1C(=C)C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12.
What is the InChIKey of (8R,9S,10R,13S,14S)-4-imino-1,10,13-trimethyl-6-methylidene-7,8,9,11,12,14,15,16-octahydro-5H-cyclopenta[a]phenanthrene-3,17-dione?
The InChIKey is QFQVACKELDULPR-KIEQVWLNSA-N. The full InChI is InChI=1S/C21H27NO2/c1-11-9-13-14-5-6-17(24)20(14,3)8-7-15(13)21(4)12(2)10-16(23)19(22)18(11)21/h10,13-15,18,22H,1,5-9H2,2-4H3/b22-19+/t13-,14-,15-,18?,20-,21+/m0/s1.
What are the key properties of (8R,9S,10R,13S,14S)-4-imino-1,10,13-trimethyl-6-methylidene-7,8,9,11,12,14,15,16-octahydro-5H-cyclopenta[a]phenanthrene-3,17-dione?
(8R,9S,10R,13S,14S)-4-imino-1,10,13-trimethyl-6-methylidene-7,8,9,11,12,14,15,16-octahydro-5H-cyclopenta[a]phenanthrene-3,17-dione has a molecular weight of 325.45 g/mol, XLogP of 4.13, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,10R,13S,14S)-4-imino-1,10,13-trimethyl-6-methylidene-7,8,9,11,12,14,15,16-octahydro-5H-cyclopenta[a]phenanthrene-3,17-dione is sourced from PubChem (CID 57069537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).