(8R,9R,10R,13S,14S)-3,17-diiodo-10,13-dimethyl-2,7,8,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthrene

C19H24I2 — CID 123530975

IUPAC(8R,9R,10R,13S,14S)-3,17-diiodo-10,13-dimethyl-2,7,8,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthrene
SMILESC[C@]12CCC(I)=CC1=CC[C@@H]1[C@H]2CC[C@]2(C)C(I)=CC[C@@H]12
InChIInChI=1S/C19H24I2/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/h3,6,11,14-16H,4-5,7-10H2,1-2H3/t14-,15-,16+,18-,19-/m0/s1
InChIKeyKZXKFMHRUHOAIT-KWWJQKEASA-N
MW506.21 g/mol
LogP6.81
Rot. Bonds

About (8R,9R,10R,13S,14S)-3,17-diiodo-10,13-dimethyl-2,7,8,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthrene

(8R,9R,10R,13S,14S)-3,17-diiodo-10,13-dimethyl-2,7,8,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthrene (PubChem CID 123530975) has the molecular formula C19H24I2 and a molecular weight of 506.21 g/mol. Its IUPAC name is (8R,9R,10R,13S,14S)-3,17-diiodo-10,13-dimethyl-2,7,8,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthrene.

Molecular Properties

Compound Name(8R,9R,10R,13S,14S)-3,17-diiodo-10,13-dimethyl-2,7,8,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthrene
PubChem CID123530975
Molecular FormulaC19H24I2
Molecular Weight506.21 g/mol
Exact Mass506.00
IUPAC Name(8R,9R,10R,13S,14S)-3,17-diiodo-10,13-dimethyl-2,7,8,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthrene
SMILESC[C@]12CCC(I)=CC1=CC[C@@H]1[C@H]2CC[C@]2(C)C(I)=CC[C@@H]12
InChIInChI=1S/C19H24I2/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/h3,6,11,14-16H,4-5,7-10H2,1-2H3/t14-,15-,16+,18-,19-/m0/s1
InChIKeyKZXKFMHRUHOAIT-KWWJQKEASA-N
XLogP6.81
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.21
LogP ≤ 56.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze (8R,9R,10R,13S,14S)-3,17-diiodo-10,13-dimethyl-2,7,8,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthrene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8R,9R,10R,13S,14S)-3,17-diiodo-10,13-dimethyl-2,7,8,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthrene?
The IUPAC name of (8R,9R,10R,13S,14S)-3,17-diiodo-10,13-dimethyl-2,7,8,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthrene (CID 123530975) is (8R,9R,10R,13S,14S)-3,17-diiodo-10,13-dimethyl-2,7,8,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthrene.
What is the SMILES notation for (8R,9R,10R,13S,14S)-3,17-diiodo-10,13-dimethyl-2,7,8,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthrene?
The canonical SMILES for (8R,9R,10R,13S,14S)-3,17-diiodo-10,13-dimethyl-2,7,8,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthrene is C[C@]12CCC(I)=CC1=CC[C@@H]1[C@H]2CC[C@]2(C)C(I)=CC[C@@H]12.
What is the InChIKey of (8R,9R,10R,13S,14S)-3,17-diiodo-10,13-dimethyl-2,7,8,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthrene?
The InChIKey is KZXKFMHRUHOAIT-KWWJQKEASA-N. The full InChI is InChI=1S/C19H24I2/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/h3,6,11,14-16H,4-5,7-10H2,1-2H3/t14-,15-,16+,18-,19-/m0/s1.
What are the key properties of (8R,9R,10R,13S,14S)-3,17-diiodo-10,13-dimethyl-2,7,8,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthrene?
(8R,9R,10R,13S,14S)-3,17-diiodo-10,13-dimethyl-2,7,8,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthrene has a molecular weight of 506.21 g/mol, XLogP of 6.81, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9R,10R,13S,14S)-3,17-diiodo-10,13-dimethyl-2,7,8,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthrene is sourced from PubChem (CID 123530975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).