[(13R,17S)-3-methoxy-13,17-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-4-yl]-methyl-λ3-iodane;yttrium

C21H31IOY — CID 58036839

IUPAC[(13R,17S)-3-methoxy-13,17-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-4-yl]-methyl-λ3-iodane;yttrium
SMILESCOc1ccc2c(c1[IH]C)CCC1C2CC[C@@]2(C)C1CC[C@@H]2C.[Y]
InChIInChI=1S/C21H31IO.Y/c1-13-5-9-18-16-6-7-17-14(15(16)11-12-21(13,18)2)8-10-19(23-4)20(17)22-3;/h8,10,13,15-16,18,22H,5-7,9,11-12H2,1-4H3;/t13-,15?,16?,18?,21+;/m0./s1
InChIKeyROWMPVNRJVFBQF-TZTZQLEOSA-N
MW515.29 g/mol
LogP5.69
Rot. Bonds2

About [(13R,17S)-3-methoxy-13,17-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-4-yl]-methyl-λ3-iodane;yttrium

[(13R,17S)-3-methoxy-13,17-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-4-yl]-methyl-λ3-iodane;yttrium (PubChem CID 58036839) has the molecular formula C21H31IOY and a molecular weight of 515.29 g/mol. Its IUPAC name is [(13R,17S)-3-methoxy-13,17-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-4-yl]-methyl-λ3-iodane;yttrium.

Molecular Properties

Compound Name[(13R,17S)-3-methoxy-13,17-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-4-yl]-methyl-λ3-iodane;yttrium
PubChem CID58036839
Molecular FormulaC21H31IOY
Molecular Weight515.29 g/mol
Exact Mass515.05
IUPAC Name[(13R,17S)-3-methoxy-13,17-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-4-yl]-methyl-λ3-iodane;yttrium
SMILESCOc1ccc2c(c1[IH]C)CCC1C2CC[C@@]2(C)C1CC[C@@H]2C.[Y]
InChIInChI=1S/C21H31IO.Y/c1-13-5-9-18-16-6-7-17-14(15(16)11-12-21(13,18)2)8-10-19(23-4)20(17)22-3;/h8,10,13,15-16,18,22H,5-7,9,11-12H2,1-4H3;/t13-,15?,16?,18?,21+;/m0./s1
InChIKeyROWMPVNRJVFBQF-TZTZQLEOSA-N
XLogP5.69
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.29
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze [(13R,17S)-3-methoxy-13,17-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-4-yl]-methyl-λ3-iodane;yttrium with MolForge

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Related Compounds

(8S,9S,13R,14S,17S)-3-methoxy-13,17-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene
CID 59630580
(8R,9S,13S,14S)-4-[bis(2-chloroethyl)amino]-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 57375695
[(8R,9S,13S,14S,17S)-3-hydroxy-4-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 10315484
13,17-dimethyl-2-prop-1-ynyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene
CID 142803007
(8R,9S,13S,14S,17S)-4-bromo-3-(2-hydroxyethoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 14334375
17-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene
CID 168918043
13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,4,17-triol
CID 1743
[(13S,17S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxyphosphane
CID 144809032
(8R,9S,13S,14S)-3-methoxy-17-methoxyimino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-4-ol
CID 131884433
(13S,17S)-13-methyl-4-(trideuteriomethoxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 71750084
O-[[(6R,8S,9S,13R,14S)-3,13,17-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-6-yl]methyl]hydroxylamine
CID 70935115
(8S,9S,13R,14S)-2-ethoxy-13,17-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol
CID 91311386

Frequently Asked Questions

What is the IUPAC name of [(13R,17S)-3-methoxy-13,17-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-4-yl]-methyl-λ3-iodane;yttrium?
The IUPAC name of [(13R,17S)-3-methoxy-13,17-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-4-yl]-methyl-λ3-iodane;yttrium (CID 58036839) is [(13R,17S)-3-methoxy-13,17-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-4-yl]-methyl-λ3-iodane;yttrium.
What is the SMILES notation for [(13R,17S)-3-methoxy-13,17-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-4-yl]-methyl-λ3-iodane;yttrium?
The canonical SMILES for [(13R,17S)-3-methoxy-13,17-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-4-yl]-methyl-λ3-iodane;yttrium is COc1ccc2c(c1[IH]C)CCC1C2CC[C@@]2(C)C1CC[C@@H]2C.[Y].
What is the InChIKey of [(13R,17S)-3-methoxy-13,17-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-4-yl]-methyl-λ3-iodane;yttrium?
The InChIKey is ROWMPVNRJVFBQF-TZTZQLEOSA-N. The full InChI is InChI=1S/C21H31IO.Y/c1-13-5-9-18-16-6-7-17-14(15(16)11-12-21(13,18)2)8-10-19(23-4)20(17)22-3;/h8,10,13,15-16,18,22H,5-7,9,11-12H2,1-4H3;/t13-,15?,16?,18?,21+;/m0./s1.
What are the key properties of [(13R,17S)-3-methoxy-13,17-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-4-yl]-methyl-λ3-iodane;yttrium?
[(13R,17S)-3-methoxy-13,17-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-4-yl]-methyl-λ3-iodane;yttrium has a molecular weight of 515.29 g/mol, XLogP of 5.69, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(13R,17S)-3-methoxy-13,17-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-4-yl]-methyl-λ3-iodane;yttrium is sourced from PubChem (CID 58036839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).