(8R,9R,10S,13S,14S)-3-imino-10,13-dimethyl-5,8,9,11,12,14,15,16-octahydro-4H-cyclopenta[a]phenanthren-17-one

C19H25NO — CID 91604645

IUPAC(8R,9R,10S,13S,14S)-3-imino-10,13-dimethyl-5,8,9,11,12,14,15,16-octahydro-4H-cyclopenta[a]phenanthren-17-one
SMILES[H]/N=C1\C=C[C@@]2(C)C(C=C[C@@H]3[C@H]2CC[C@]2(C)C(=O)CC[C@@H]32)C1
InChIInChI=1S/C19H25NO/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3-4,7,9,12,14-16,20H,5-6,8,10-11H2,1-2H3/b20-13+/t12?,14-,15-,16+,18-,19-/m0/s1
InChIKeyBSKIKYCZAOWOJV-DMOKNVEMSA-N
MW283.42 g/mol
LogP4.17
Rot. Bonds

About (8R,9R,10S,13S,14S)-3-imino-10,13-dimethyl-5,8,9,11,12,14,15,16-octahydro-4H-cyclopenta[a]phenanthren-17-one

(8R,9R,10S,13S,14S)-3-imino-10,13-dimethyl-5,8,9,11,12,14,15,16-octahydro-4H-cyclopenta[a]phenanthren-17-one (PubChem CID 91604645) has the molecular formula C19H25NO and a molecular weight of 283.42 g/mol. Its IUPAC name is (8R,9R,10S,13S,14S)-3-imino-10,13-dimethyl-5,8,9,11,12,14,15,16-octahydro-4H-cyclopenta[a]phenanthren-17-one.

Molecular Properties

Compound Name(8R,9R,10S,13S,14S)-3-imino-10,13-dimethyl-5,8,9,11,12,14,15,16-octahydro-4H-cyclopenta[a]phenanthren-17-one
PubChem CID91604645
Molecular FormulaC19H25NO
Molecular Weight283.42 g/mol
Exact Mass283.19
IUPAC Name(8R,9R,10S,13S,14S)-3-imino-10,13-dimethyl-5,8,9,11,12,14,15,16-octahydro-4H-cyclopenta[a]phenanthren-17-one
SMILES[H]/N=C1\C=C[C@@]2(C)C(C=C[C@@H]3[C@H]2CC[C@]2(C)C(=O)CC[C@@H]32)C1
InChIInChI=1S/C19H25NO/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3-4,7,9,12,14-16,20H,5-6,8,10-11H2,1-2H3/b20-13+/t12?,14-,15-,16+,18-,19-/m0/s1
InChIKeyBSKIKYCZAOWOJV-DMOKNVEMSA-N
XLogP4.17
TPSA40.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.42
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (8R,9R,10S,13S,14S)-3-imino-10,13-dimethyl-5,8,9,11,12,14,15,16-octahydro-4H-cyclopenta[a]phenanthren-17-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8R,9R,10S,13S,14S)-3-imino-10,13-dimethyl-5,8,9,11,12,14,15,16-octahydro-4H-cyclopenta[a]phenanthren-17-one?
The IUPAC name of (8R,9R,10S,13S,14S)-3-imino-10,13-dimethyl-5,8,9,11,12,14,15,16-octahydro-4H-cyclopenta[a]phenanthren-17-one (CID 91604645) is (8R,9R,10S,13S,14S)-3-imino-10,13-dimethyl-5,8,9,11,12,14,15,16-octahydro-4H-cyclopenta[a]phenanthren-17-one.
What is the SMILES notation for (8R,9R,10S,13S,14S)-3-imino-10,13-dimethyl-5,8,9,11,12,14,15,16-octahydro-4H-cyclopenta[a]phenanthren-17-one?
The canonical SMILES for (8R,9R,10S,13S,14S)-3-imino-10,13-dimethyl-5,8,9,11,12,14,15,16-octahydro-4H-cyclopenta[a]phenanthren-17-one is [H]/N=C1\C=C[C@@]2(C)C(C=C[C@@H]3[C@H]2CC[C@]2(C)C(=O)CC[C@@H]32)C1.
What is the InChIKey of (8R,9R,10S,13S,14S)-3-imino-10,13-dimethyl-5,8,9,11,12,14,15,16-octahydro-4H-cyclopenta[a]phenanthren-17-one?
The InChIKey is BSKIKYCZAOWOJV-DMOKNVEMSA-N. The full InChI is InChI=1S/C19H25NO/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3-4,7,9,12,14-16,20H,5-6,8,10-11H2,1-2H3/b20-13+/t12?,14-,15-,16+,18-,19-/m0/s1.
What are the key properties of (8R,9R,10S,13S,14S)-3-imino-10,13-dimethyl-5,8,9,11,12,14,15,16-octahydro-4H-cyclopenta[a]phenanthren-17-one?
(8R,9R,10S,13S,14S)-3-imino-10,13-dimethyl-5,8,9,11,12,14,15,16-octahydro-4H-cyclopenta[a]phenanthren-17-one has a molecular weight of 283.42 g/mol, XLogP of 4.17, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9R,10S,13S,14S)-3-imino-10,13-dimethyl-5,8,9,11,12,14,15,16-octahydro-4H-cyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 91604645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).