[(8R,9S,10R,13S,14S,17R)-2-ethenyl-17-iodo-13-methyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate

C22H29IO3 — CID 67894042

IUPAC[(8R,9S,10R,13S,14S,17R)-2-ethenyl-17-iodo-13-methyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
SMILESC=CC1C[C@H]2C(=CC1=O)CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(I)OC(C)=O
InChIInChI=1S/C22H29IO3/c1-4-14-11-18-15(12-20(14)25)5-6-17-16(18)7-9-21(3)19(17)8-10-22(21,23)26-13(2)24/h4,12,14,16-19H,1,5-11H2,2-3H3/t14?,16-,17+,18-,19-,21-,22-/m0/s1
InChIKeyWJTATEPWXSWWHS-XARUUAODSA-N
MW468.38 g/mol
LogP5.23
Rot. Bonds2

About [(8R,9S,10R,13S,14S,17R)-2-ethenyl-17-iodo-13-methyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate

[(8R,9S,10R,13S,14S,17R)-2-ethenyl-17-iodo-13-methyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate (PubChem CID 67894042) has the molecular formula C22H29IO3 and a molecular weight of 468.38 g/mol. Its IUPAC name is [(8R,9S,10R,13S,14S,17R)-2-ethenyl-17-iodo-13-methyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate.

Molecular Properties

Compound Name[(8R,9S,10R,13S,14S,17R)-2-ethenyl-17-iodo-13-methyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
PubChem CID67894042
Molecular FormulaC22H29IO3
Molecular Weight468.38 g/mol
Exact Mass468.12
IUPAC Name[(8R,9S,10R,13S,14S,17R)-2-ethenyl-17-iodo-13-methyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
SMILESC=CC1C[C@H]2C(=CC1=O)CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(I)OC(C)=O
InChIInChI=1S/C22H29IO3/c1-4-14-11-18-15(12-20(14)25)5-6-17-16(18)7-9-21(3)19(17)8-10-22(21,23)26-13(2)24/h4,12,14,16-19H,1,5-11H2,2-3H3/t14?,16-,17+,18-,19-,21-,22-/m0/s1
InChIKeyWJTATEPWXSWWHS-XARUUAODSA-N
XLogP5.23
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.38
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(8R,9S,10R,13S,14S,17R)-2-ethenyl-17-iodo-13-methyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate with MolForge

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Related Compounds

17-hydroxy-2,13,17-trimethyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 14179
[(8R,9S,10R,13S,14S)-13-methyl-3,17-dioxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-2-yl] acetate
CID 56639338
[(8R,9S,10R,13S,14S,16R,17R)-17-acetyl-13,16-dimethyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 22213187
[(8R,9S,10R,13S,14S,17S)-17-[2-[4-[2-[(8R,9S,10R,13S,14S,17S)-17-acetyloxy-13-methyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethynyl]-2,3,5,6-tetradeuteriophenyl]ethynyl]-13-methyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 46846171
[(2R,8R,9S,10R,13S,14R,17R)-2-acetyloxy-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 125031117
(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
(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
(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
(2R)-17-hydroxy-2,13-dimethyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 14170
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

Frequently Asked Questions

What is the IUPAC name of [(8R,9S,10R,13S,14S,17R)-2-ethenyl-17-iodo-13-methyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate?
The IUPAC name of [(8R,9S,10R,13S,14S,17R)-2-ethenyl-17-iodo-13-methyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate (CID 67894042) is [(8R,9S,10R,13S,14S,17R)-2-ethenyl-17-iodo-13-methyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate.
What is the SMILES notation for [(8R,9S,10R,13S,14S,17R)-2-ethenyl-17-iodo-13-methyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate?
The canonical SMILES for [(8R,9S,10R,13S,14S,17R)-2-ethenyl-17-iodo-13-methyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate is C=CC1C[C@H]2C(=CC1=O)CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(I)OC(C)=O.
What is the InChIKey of [(8R,9S,10R,13S,14S,17R)-2-ethenyl-17-iodo-13-methyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate?
The InChIKey is WJTATEPWXSWWHS-XARUUAODSA-N. The full InChI is InChI=1S/C22H29IO3/c1-4-14-11-18-15(12-20(14)25)5-6-17-16(18)7-9-21(3)19(17)8-10-22(21,23)26-13(2)24/h4,12,14,16-19H,1,5-11H2,2-3H3/t14?,16-,17+,18-,19-,21-,22-/m0/s1.
What are the key properties of [(8R,9S,10R,13S,14S,17R)-2-ethenyl-17-iodo-13-methyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate?
[(8R,9S,10R,13S,14S,17R)-2-ethenyl-17-iodo-13-methyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate has a molecular weight of 468.38 g/mol, XLogP of 5.23, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(8R,9S,10R,13S,14S,17R)-2-ethenyl-17-iodo-13-methyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate is sourced from PubChem (CID 67894042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).