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

C24H37IO4 — CID 88780250

IUPAC[(8S,9S,10S,13S,14S,17S)-17-acetyl-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-yl] 2-iodoacetate
SMILESCC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(C)(O)CC[C@]4(C)[C@H]3C(OC(=O)CI)C[C@]12C
InChIInChI=1S/C24H37IO4/c1-14(26)17-7-8-18-16-6-5-15-11-22(2,28)9-10-23(15,3)21(16)19(12-24(17,18)4)29-20(27)13-25/h15-19,21,28H,5-13H2,1-4H3/t15?,16-,17+,18-,19?,21+,22?,23-,24+/m0/s1
InChIKeyHLOCIPXOGYAWIS-SWTJSLGFSA-N
MW516.46 g/mol
LogP4.94
Rot. Bonds3

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

[(8S,9S,10S,13S,14S,17S)-17-acetyl-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-yl] 2-iodoacetate (PubChem CID 88780250) has the molecular formula C24H37IO4 and a molecular weight of 516.46 g/mol. Its IUPAC name is [(8S,9S,10S,13S,14S,17S)-17-acetyl-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-yl] 2-iodoacetate.

Molecular Properties

Compound Name[(8S,9S,10S,13S,14S,17S)-17-acetyl-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-yl] 2-iodoacetate
PubChem CID88780250
Molecular FormulaC24H37IO4
Molecular Weight516.46 g/mol
Exact Mass516.17
IUPAC Name[(8S,9S,10S,13S,14S,17S)-17-acetyl-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-yl] 2-iodoacetate
SMILESCC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(C)(O)CC[C@]4(C)[C@H]3C(OC(=O)CI)C[C@]12C
InChIInChI=1S/C24H37IO4/c1-14(26)17-7-8-18-16-6-5-15-11-22(2,28)9-10-23(15,3)21(16)19(12-24(17,18)4)29-20(27)13-25/h15-19,21,28H,5-13H2,1-4H3/t15?,16-,17+,18-,19?,21+,22?,23-,24+/m0/s1
InChIKeyHLOCIPXOGYAWIS-SWTJSLGFSA-N
XLogP4.94
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.46
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Related Compounds

[(3R,5S,8S,9S,10S,11S,13S,14S,17S)-17-acetyl-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-11-yl] 2-iodoacetate
CID 86736867
1-[(3R,10S,13S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 45006147
1-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 11537287
(17-acetyl-11-acetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl) acetate
CID 541255
[(8S,9S,10S,13S,14S,17S)-17-acetyl-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-11-yl] 2-piperidin-1-ylacetate;hydrochloride
CID 70585081
[(3R,5S,8S,9S,10S,11S,13S,14S,17S)-17-acetyl-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-11-yl] 2-piperidin-1-ylacetate;hydrochloride
CID 70585080
[(8S,9S,10S,13S,14S,17S)-17-acetyl-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-11-yl] prop-2-enoate
CID 70586511
[(3R,5S,8S,9S,10S,11S,13S,14S,17S)-17-acetyl-3-formyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-11-yl] 2-(dipropylamino)acetate
CID 86736868
[(8S,9S,10S,13S,14S,17S)-17-acetyl-2-ethoxy-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-11-yl] 2-(diethylamino)acetate
CID 70585599
[(3R,5S,8S,9S,10S,11S,13S,14S,17S)-17-acetyl-11-(2-bromopropanoyloxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-bromopropanoate
CID 22810347
[(3R,5S,8S,9S,10S,11S,13S,14S,17S)-17-acetyl-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-11-yl] 2-(dipropylamino)acetate;pentanedioic acid
CID 70586739
[(1S,2S,11S,12S,15S,16S)-15-acetyl-2,16-dimethyl-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-18-yl] 2-[butyl(methyl)amino]acetate
CID 88778270

Frequently Asked Questions

What is the IUPAC name of [(8S,9S,10S,13S,14S,17S)-17-acetyl-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-yl] 2-iodoacetate?
The IUPAC name of [(8S,9S,10S,13S,14S,17S)-17-acetyl-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-yl] 2-iodoacetate (CID 88780250) is [(8S,9S,10S,13S,14S,17S)-17-acetyl-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-yl] 2-iodoacetate.
What is the SMILES notation for [(8S,9S,10S,13S,14S,17S)-17-acetyl-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-yl] 2-iodoacetate?
The canonical SMILES for [(8S,9S,10S,13S,14S,17S)-17-acetyl-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-yl] 2-iodoacetate is CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(C)(O)CC[C@]4(C)[C@H]3C(OC(=O)CI)C[C@]12C.
What is the InChIKey of [(8S,9S,10S,13S,14S,17S)-17-acetyl-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-yl] 2-iodoacetate?
The InChIKey is HLOCIPXOGYAWIS-SWTJSLGFSA-N. The full InChI is InChI=1S/C24H37IO4/c1-14(26)17-7-8-18-16-6-5-15-11-22(2,28)9-10-23(15,3)21(16)19(12-24(17,18)4)29-20(27)13-25/h15-19,21,28H,5-13H2,1-4H3/t15?,16-,17+,18-,19?,21+,22?,23-,24+/m0/s1.
What are the key properties of [(8S,9S,10S,13S,14S,17S)-17-acetyl-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-yl] 2-iodoacetate?
[(8S,9S,10S,13S,14S,17S)-17-acetyl-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-yl] 2-iodoacetate has a molecular weight of 516.46 g/mol, XLogP of 4.94, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(8S,9S,10S,13S,14S,17S)-17-acetyl-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-yl] 2-iodoacetate is sourced from PubChem (CID 88780250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).