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

C23H33IO4 — CID 88779806

IUPAC[(8S,9S,10S,13S,14S)-17-acetyl-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-11-yl] 2-iodoacetate
SMILESCC(=O)C1=CC[C@H]2[C@@H]3CCC4CC(O)CC[C@]4(C)[C@H]3C(OC(=O)CI)C[C@]12C
InChIInChI=1S/C23H33IO4/c1-13(25)17-6-7-18-16-5-4-14-10-15(26)8-9-22(14,2)21(16)19(11-23(17,18)3)28-20(27)12-24/h6,14-16,18-19,21,26H,4-5,7-12H2,1-3H3/t14?,15?,16-,18-,19?,21+,22-,23+/m0/s1
InChIKeySRESCFAHSOHKQH-VVIFKBNRSA-N
MW500.42 g/mol
LogP4.47
Rot. Bonds3

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

[(8S,9S,10S,13S,14S)-17-acetyl-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-11-yl] 2-iodoacetate (PubChem CID 88779806) has the molecular formula C23H33IO4 and a molecular weight of 500.42 g/mol. Its IUPAC name is [(8S,9S,10S,13S,14S)-17-acetyl-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-11-yl] 2-iodoacetate.

Molecular Properties

Compound Name[(8S,9S,10S,13S,14S)-17-acetyl-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-11-yl] 2-iodoacetate
PubChem CID88779806
Molecular FormulaC23H33IO4
Molecular Weight500.42 g/mol
Exact Mass500.14
IUPAC Name[(8S,9S,10S,13S,14S)-17-acetyl-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-11-yl] 2-iodoacetate
SMILESCC(=O)C1=CC[C@H]2[C@@H]3CCC4CC(O)CC[C@]4(C)[C@H]3C(OC(=O)CI)C[C@]12C
InChIInChI=1S/C23H33IO4/c1-13(25)17-6-7-18-16-5-4-14-10-15(26)8-9-22(14,2)21(16)19(11-23(17,18)3)28-20(27)12-24/h6,14-16,18-19,21,26H,4-5,7-12H2,1-3H3/t14?,15?,16-,18-,19?,21+,22-,23+/m0/s1
InChIKeySRESCFAHSOHKQH-VVIFKBNRSA-N
XLogP4.47
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.42
LogP ≤ 54.47
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)-17-acetyl-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[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,5R,8S,9R,10S,13S,14R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 162896014
(3R,5R,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylic acid
CID 99571848
[(3R,5S,8R,9R,10S,13S,14S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] butanoate
CID 7079271
4-[[(3S,5S,8S,9S,10S,13S,14S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid
CID 11874150
4-[[(3S,5S,8S,9R,10S,13S,14S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoate
CID 11874145
1-[(8R,9S,10S,13S,14S)-3-methoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 154219868
[(3R,5R,8S,9R,10S,11R,13R,14R,17R)-17-acetyl-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-11-yl] acetate
CID 125033607
[(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] 2-piperidin-1-ylacetate;hydrochloride
CID 70585081
[(3R,5S,8S,9R,10R,11R,13S,14R,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-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] acetate
CID 125031493
[(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

Frequently Asked Questions

What is the IUPAC name of [(8S,9S,10S,13S,14S)-17-acetyl-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-11-yl] 2-iodoacetate?
The IUPAC name of [(8S,9S,10S,13S,14S)-17-acetyl-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-11-yl] 2-iodoacetate (CID 88779806) is [(8S,9S,10S,13S,14S)-17-acetyl-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-11-yl] 2-iodoacetate.
What is the SMILES notation for [(8S,9S,10S,13S,14S)-17-acetyl-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-11-yl] 2-iodoacetate?
The canonical SMILES for [(8S,9S,10S,13S,14S)-17-acetyl-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-11-yl] 2-iodoacetate is CC(=O)C1=CC[C@H]2[C@@H]3CCC4CC(O)CC[C@]4(C)[C@H]3C(OC(=O)CI)C[C@]12C.
What is the InChIKey of [(8S,9S,10S,13S,14S)-17-acetyl-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-11-yl] 2-iodoacetate?
The InChIKey is SRESCFAHSOHKQH-VVIFKBNRSA-N. The full InChI is InChI=1S/C23H33IO4/c1-13(25)17-6-7-18-16-5-4-14-10-15(26)8-9-22(14,2)21(16)19(11-23(17,18)3)28-20(27)12-24/h6,14-16,18-19,21,26H,4-5,7-12H2,1-3H3/t14?,15?,16-,18-,19?,21+,22-,23+/m0/s1.
What are the key properties of [(8S,9S,10S,13S,14S)-17-acetyl-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-11-yl] 2-iodoacetate?
[(8S,9S,10S,13S,14S)-17-acetyl-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-11-yl] 2-iodoacetate has a molecular weight of 500.42 g/mol, XLogP of 4.47, 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)-17-acetyl-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-11-yl] 2-iodoacetate is sourced from PubChem (CID 88779806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).