1-(8,10-diiodo-3,6,13-trimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)propan-1-one

C23H36I2O — CID 144966406

IUPAC1-(8,10-diiodo-3,6,13-trimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)propan-1-one
SMILESCCC(=O)C1CCC2C1(C)CCC1C3(I)CCC(C)CC3C(C)CC21I
InChIInChI=1S/C23H36I2O/c1-5-18(26)16-6-7-19-21(16,4)10-9-20-22(24)11-8-14(2)12-17(22)15(3)13-23(19,20)25/h14-17,19-20H,5-13H2,1-4H3
InChIKeyYTRSYNBFVUZSML-UHFFFAOYSA-N
MW582.35 g/mol
LogP7.23
Rot. Bonds2

About 1-(8,10-diiodo-3,6,13-trimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)propan-1-one

1-(8,10-diiodo-3,6,13-trimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)propan-1-one (PubChem CID 144966406) has the molecular formula C23H36I2O and a molecular weight of 582.35 g/mol. Its IUPAC name is 1-(8,10-diiodo-3,6,13-trimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)propan-1-one.

Molecular Properties

Compound Name1-(8,10-diiodo-3,6,13-trimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)propan-1-one
PubChem CID144966406
Molecular FormulaC23H36I2O
Molecular Weight582.35 g/mol
Exact Mass582.09
IUPAC Name1-(8,10-diiodo-3,6,13-trimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)propan-1-one
SMILESCCC(=O)C1CCC2C1(C)CCC1C3(I)CCC(C)CC3C(C)CC21I
InChIInChI=1S/C23H36I2O/c1-5-18(26)16-6-7-19-21(16,4)10-9-20-22(24)11-8-14(2)12-17(22)15(3)13-23(19,20)25/h14-17,19-20H,5-13H2,1-4H3
InChIKeyYTRSYNBFVUZSML-UHFFFAOYSA-N
XLogP7.23
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.35
LogP ≤ 57.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-(8,10-diiodo-3,6,13-trimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)propan-1-one 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 1-(8,10-diiodo-3,6,13-trimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)propan-1-one?
The IUPAC name of 1-(8,10-diiodo-3,6,13-trimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)propan-1-one (CID 144966406) is 1-(8,10-diiodo-3,6,13-trimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)propan-1-one.
What is the SMILES notation for 1-(8,10-diiodo-3,6,13-trimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)propan-1-one?
The canonical SMILES for 1-(8,10-diiodo-3,6,13-trimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)propan-1-one is CCC(=O)C1CCC2C1(C)CCC1C3(I)CCC(C)CC3C(C)CC21I.
What is the InChIKey of 1-(8,10-diiodo-3,6,13-trimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)propan-1-one?
The InChIKey is YTRSYNBFVUZSML-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36I2O/c1-5-18(26)16-6-7-19-21(16,4)10-9-20-22(24)11-8-14(2)12-17(22)15(3)13-23(19,20)25/h14-17,19-20H,5-13H2,1-4H3.
What are the key properties of 1-(8,10-diiodo-3,6,13-trimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)propan-1-one?
1-(8,10-diiodo-3,6,13-trimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)propan-1-one has a molecular weight of 582.35 g/mol, XLogP of 7.23, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(8,10-diiodo-3,6,13-trimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)propan-1-one is sourced from PubChem (CID 144966406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).