[(3S,5S,8S,9R,10S,13R,14R,16S,17R)-17-acetyl-3-acetyloxy-17-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-16-yl] 2-(3-iodophenyl)acetate

C31H41IO6 — CID 129448183

IUPAC[(3S,5S,8S,9R,10S,13R,14R,16S,17R)-17-acetyl-3-acetyloxy-17-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-16-yl] 2-(3-iodophenyl)acetate
SMILESCC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@H]3[C@H]2CC[C@]2(C)[C@@H]3C[C@H](OC(=O)Cc3cccc(I)c3)[C@@]2(O)C(C)=O)C1
InChIInChI=1S/C31H41IO6/c1-18(33)31(36)27(38-28(35)15-20-6-5-7-22(32)14-20)17-26-24-9-8-21-16-23(37-19(2)34)10-12-29(21,3)25(24)11-13-30(26,31)4/h5-7,14,21,23-27,36H,8-13,15-17H2,1-4H3/t21-,23-,24-,25+,26+,27-,29-,30+,31-/m0/s1
InChIKeyQOIJGUZBBFUJSQ-UDOQUYCDSA-N
MW636.57 g/mol
LogP5.65
Rot. Bonds5

About [(3S,5S,8S,9R,10S,13R,14R,16S,17R)-17-acetyl-3-acetyloxy-17-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-16-yl] 2-(3-iodophenyl)acetate

[(3S,5S,8S,9R,10S,13R,14R,16S,17R)-17-acetyl-3-acetyloxy-17-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-16-yl] 2-(3-iodophenyl)acetate (PubChem CID 129448183) has the molecular formula C31H41IO6 and a molecular weight of 636.57 g/mol. Its IUPAC name is [(3S,5S,8S,9R,10S,13R,14R,16S,17R)-17-acetyl-3-acetyloxy-17-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-16-yl] 2-(3-iodophenyl)acetate.

Molecular Properties

Compound Name[(3S,5S,8S,9R,10S,13R,14R,16S,17R)-17-acetyl-3-acetyloxy-17-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-16-yl] 2-(3-iodophenyl)acetate
PubChem CID129448183
Molecular FormulaC31H41IO6
Molecular Weight636.57 g/mol
Exact Mass636.19
IUPAC Name[(3S,5S,8S,9R,10S,13R,14R,16S,17R)-17-acetyl-3-acetyloxy-17-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-16-yl] 2-(3-iodophenyl)acetate
SMILESCC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@H]3[C@H]2CC[C@]2(C)[C@@H]3C[C@H](OC(=O)Cc3cccc(I)c3)[C@@]2(O)C(C)=O)C1
InChIInChI=1S/C31H41IO6/c1-18(33)31(36)27(38-28(35)15-20-6-5-7-22(32)14-20)17-26-24-9-8-21-16-23(37-19(2)34)10-12-29(21,3)25(24)11-13-30(26,31)4/h5-7,14,21,23-27,36H,8-13,15-17H2,1-4H3/t21-,23-,24-,25+,26+,27-,29-,30+,31-/m0/s1
InChIKeyQOIJGUZBBFUJSQ-UDOQUYCDSA-N
XLogP5.65
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.57
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(3S,5S,8S,9R,10S,13R,14R,16S,17R)-17-acetyl-3-acetyloxy-17-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-16-yl] 2-(3-iodophenyl)acetate with MolForge

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Related Compounds

[(3S,5R,8S,9S,10R,13S,14R,17R)-17-hydroxy-10,13-dimethyl-17-(2-phenylethyl)-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 162813555
[(3R,5S,8R,9S,10S,13S,14S,17S)-10,13,17-trimethyl-17-(2-phenylethyl)-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 99566323
[(3S,5R,7R,8R,9S,10S,13S,14S,17R)-17-acetyl-3-acetyloxy-17-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-7-yl] 2-(4-iodophenyl)acetate
CID 99570974
[(3R,5R,7S,8R,9S,10S,13S,14R,17R)-17-acetyl-3-acetyloxy-17-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-7-yl] 2-(4-iodophenyl)acetate
CID 124903129
[(1R,2R,4R,8S,9S,12S,13S,16R,18S)-8-acetyl-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-yl] 3-iodobenzoate
CID 124902653
[(3S,5S,8S,9R,10S,13R,14R,17S)-17-hydroxy-10,13-dimethyl-17-(2-phenylethynyl)-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 124915023
[(3S,5S,8R,9S,10S,13S,14S,17R)-17-hydroxy-10,13-dimethyl-17-(2-phenylethynyl)-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 99566410
[(3R,5R,8R,9S,10R,13R,14R,17S)-17-hydroxy-10,13-dimethyl-17-(2-phenylethynyl)-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 11867935
[(3S,5S,8S,9R,10S,13S,14R,17S)-17-acetyloxy-10,13-dimethyl-17-(2-phenylethynyl)-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 124915107
[(3R,5S,8R,9R,10S,13S,14R)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] 3-iodobenzoate
CID 40872367
[(3S,5R,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-17-(6-oxopyran-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 99571675
[(3R,5S,8R,9R,10S,13R,14R,17R)-17-acetyloxy-17-ethenyl-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 125031098

Frequently Asked Questions

What is the IUPAC name of [(3S,5S,8S,9R,10S,13R,14R,16S,17R)-17-acetyl-3-acetyloxy-17-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-16-yl] 2-(3-iodophenyl)acetate?
The IUPAC name of [(3S,5S,8S,9R,10S,13R,14R,16S,17R)-17-acetyl-3-acetyloxy-17-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-16-yl] 2-(3-iodophenyl)acetate (CID 129448183) is [(3S,5S,8S,9R,10S,13R,14R,16S,17R)-17-acetyl-3-acetyloxy-17-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-16-yl] 2-(3-iodophenyl)acetate.
What is the SMILES notation for [(3S,5S,8S,9R,10S,13R,14R,16S,17R)-17-acetyl-3-acetyloxy-17-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-16-yl] 2-(3-iodophenyl)acetate?
The canonical SMILES for [(3S,5S,8S,9R,10S,13R,14R,16S,17R)-17-acetyl-3-acetyloxy-17-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-16-yl] 2-(3-iodophenyl)acetate is CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@H]3[C@H]2CC[C@]2(C)[C@@H]3C[C@H](OC(=O)Cc3cccc(I)c3)[C@@]2(O)C(C)=O)C1.
What is the InChIKey of [(3S,5S,8S,9R,10S,13R,14R,16S,17R)-17-acetyl-3-acetyloxy-17-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-16-yl] 2-(3-iodophenyl)acetate?
The InChIKey is QOIJGUZBBFUJSQ-UDOQUYCDSA-N. The full InChI is InChI=1S/C31H41IO6/c1-18(33)31(36)27(38-28(35)15-20-6-5-7-22(32)14-20)17-26-24-9-8-21-16-23(37-19(2)34)10-12-29(21,3)25(24)11-13-30(26,31)4/h5-7,14,21,23-27,36H,8-13,15-17H2,1-4H3/t21-,23-,24-,25+,26+,27-,29-,30+,31-/m0/s1.
What are the key properties of [(3S,5S,8S,9R,10S,13R,14R,16S,17R)-17-acetyl-3-acetyloxy-17-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-16-yl] 2-(3-iodophenyl)acetate?
[(3S,5S,8S,9R,10S,13R,14R,16S,17R)-17-acetyl-3-acetyloxy-17-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-16-yl] 2-(3-iodophenyl)acetate has a molecular weight of 636.57 g/mol, XLogP of 5.65, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5S,8S,9R,10S,13R,14R,16S,17R)-17-acetyl-3-acetyloxy-17-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-16-yl] 2-(3-iodophenyl)acetate is sourced from PubChem (CID 129448183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).