(8R,9S,10R,13S,14S)-17-hydroxy-17-(6-(125I)iodohex-1-ynyl)-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one

C24H33IO2 — CID 3081219

IUPAC(8R,9S,10R,13S,14S)-17-hydroxy-17-(6-(125I)iodohex-1-ynyl)-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
SMILESC[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@H]43)[C@@H]1CCC2(O)C#CCCCC[125I]
InChIInChI=1S/C24H33IO2/c1-23-13-10-20-19-9-7-18(26)16-17(19)6-8-21(20)22(23)11-14-24(23,27)12-4-2-3-5-15-25/h16,19-22,27H,2-3,5-11,13-15H2,1H3/t19-,20+,21+,22-,23-,24?/m0/s1/i25-2
InChIKeyATOABPRAPSWSDS-CRUYFKLESA-N
MW478.43 g/mol
LogP5.47
Rot. Bonds3

About (8R,9S,10R,13S,14S)-17-hydroxy-17-(6-(125I)iodohex-1-ynyl)-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one

(8R,9S,10R,13S,14S)-17-hydroxy-17-(6-(125I)iodohex-1-ynyl)-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one (PubChem CID 3081219) has the molecular formula C24H33IO2 and a molecular weight of 478.43 g/mol. Its IUPAC name is (8R,9S,10R,13S,14S)-17-hydroxy-17-(6-(125I)iodohex-1-ynyl)-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(8R,9S,10R,13S,14S)-17-hydroxy-17-(6-(125I)iodohex-1-ynyl)-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
PubChem CID3081219
Molecular FormulaC24H33IO2
Molecular Weight478.43 g/mol
Exact Mass478.15
IUPAC Name(8R,9S,10R,13S,14S)-17-hydroxy-17-(6-(125I)iodohex-1-ynyl)-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
SMILESC[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@H]43)[C@@H]1CCC2(O)C#CCCCC[125I]
InChIInChI=1S/C24H33IO2/c1-23-13-10-20-19-9-7-18(26)16-17(19)6-8-21(20)22(23)11-14-24(23,27)12-4-2-3-5-15-25/h16,19-22,27H,2-3,5-11,13-15H2,1H3/t19-,20+,21+,22-,23-,24?/m0/s1/i25-2
InChIKeyATOABPRAPSWSDS-CRUYFKLESA-N
XLogP5.47
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.43
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (8R,9S,10R,13S,14S)-17-hydroxy-17-(6-(125I)iodohex-1-ynyl)-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one with MolForge

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Related Compounds

(8R,9S,10R,13S,14R,17S)-17-hydroxy-17-[4-[(8S,9S,10S,13S,14S,17R)-17-hydroxy-13-methyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]buta-1,3-diynyl]-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 125125214
(8R,9S,10R,13S,14S,17S)-17-hydroxy-17-(2-iodoethynyl)-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 70475653
(8R,9S,13S,14S,17S)-17-buta-1,3-diynyl-17-hydroxy-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 118796854
17-ethynyl-17-hydroxy-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 4536
(13S,17S)-17-but-3-en-1-ynyl-17-hydroxy-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 164781681
acetic acid;(8R,9S,10R,13S,14S,17R)-17-ethynyl-17-hydroxy-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 87060263
acetic acid;(8R,9S,10R,13S,14S,17R)-17-ethynyl-17-hydroxy-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 146676005
(8R,9S,10R,13S,14S,17S)-17-ethyl-17-hydroxy-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 5858
(17R)-17-ethyl-17-hydroxy-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 6432525
2-[(8R,9S,10R,14S,17R)-17-hydroxy-13-methyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]acetonitrile
CID 67799095
(8R,9S,10R,13S,14S,17R)-17-ethynyl-17-hydroxy-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one;heptanoic acid
CID 87098452
(8R,9S,10R,13S,14R,17R)-17-acetyl-17-hydroxy-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 124903834

Frequently Asked Questions

What is the IUPAC name of (8R,9S,10R,13S,14S)-17-hydroxy-17-(6-(125I)iodohex-1-ynyl)-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of (8R,9S,10R,13S,14S)-17-hydroxy-17-(6-(125I)iodohex-1-ynyl)-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one (CID 3081219) is (8R,9S,10R,13S,14S)-17-hydroxy-17-(6-(125I)iodohex-1-ynyl)-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (8R,9S,10R,13S,14S)-17-hydroxy-17-(6-(125I)iodohex-1-ynyl)-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for (8R,9S,10R,13S,14S)-17-hydroxy-17-(6-(125I)iodohex-1-ynyl)-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one is C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@H]43)[C@@H]1CCC2(O)C#CCCCC[125I].
What is the InChIKey of (8R,9S,10R,13S,14S)-17-hydroxy-17-(6-(125I)iodohex-1-ynyl)-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is ATOABPRAPSWSDS-CRUYFKLESA-N. The full InChI is InChI=1S/C24H33IO2/c1-23-13-10-20-19-9-7-18(26)16-17(19)6-8-21(20)22(23)11-14-24(23,27)12-4-2-3-5-15-25/h16,19-22,27H,2-3,5-11,13-15H2,1H3/t19-,20+,21+,22-,23-,24?/m0/s1/i25-2.
What are the key properties of (8R,9S,10R,13S,14S)-17-hydroxy-17-(6-(125I)iodohex-1-ynyl)-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one?
(8R,9S,10R,13S,14S)-17-hydroxy-17-(6-(125I)iodohex-1-ynyl)-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 478.43 g/mol, XLogP of 5.47, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,10R,13S,14S)-17-hydroxy-17-(6-(125I)iodohex-1-ynyl)-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 3081219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).