[(1S,10S,11S,15S)-15-methyl-4λ3-iodatetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),3,5-trien-5-yl] acetate

C19H25IO2 — CID 87864187

IUPAC[(1S,10S,11S,15S)-15-methyl-4λ3-iodatetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),3,5-trien-5-yl] acetate
SMILESCC(=O)OC1=CC2=C(C=I1)[C@H]1CC[C@]3(C)CCC[C@H]3[C@@H]1CC2
InChIInChI=1S/C19H25IO2/c1-12(21)22-18-10-13-5-6-15-14(16(13)11-20-18)7-9-19(2)8-3-4-17(15)19/h10-11,14-15,17H,3-9H2,1-2H3/t14-,15+,17-,19-/m0/s1
InChIKeyUBLWPRGWHSRODH-HIRMHNASSA-N
MW412.31 g/mol
LogP5.10
Rot. Bonds1

About [(1S,10S,11S,15S)-15-methyl-4λ3-iodatetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),3,5-trien-5-yl] acetate

[(1S,10S,11S,15S)-15-methyl-4λ3-iodatetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),3,5-trien-5-yl] acetate (PubChem CID 87864187) has the molecular formula C19H25IO2 and a molecular weight of 412.31 g/mol. Its IUPAC name is [(1S,10S,11S,15S)-15-methyl-4λ3-iodatetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),3,5-trien-5-yl] acetate.

Molecular Properties

Compound Name[(1S,10S,11S,15S)-15-methyl-4λ3-iodatetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),3,5-trien-5-yl] acetate
PubChem CID87864187
Molecular FormulaC19H25IO2
Molecular Weight412.31 g/mol
Exact Mass412.09
IUPAC Name[(1S,10S,11S,15S)-15-methyl-4λ3-iodatetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),3,5-trien-5-yl] acetate
SMILESCC(=O)OC1=CC2=C(C=I1)[C@H]1CC[C@]3(C)CCC[C@H]3[C@@H]1CC2
InChIInChI=1S/C19H25IO2/c1-12(21)22-18-10-13-5-6-15-14(16(13)11-20-18)7-9-19(2)8-3-4-17(15)19/h10-11,14-15,17H,3-9H2,1-2H3/t14-,15+,17-,19-/m0/s1
InChIKeyUBLWPRGWHSRODH-HIRMHNASSA-N
XLogP5.10
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.31
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [(1S,10S,11S,15S)-15-methyl-4λ3-iodatetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),3,5-trien-5-yl] acetate with MolForge

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Related Compounds

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CID 90740083
[(8S,9S,13S,14S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 2,2,2-trifluoroacetate
CID 91751488
[(8S,9S,10R,13S,14S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-2-yl] acetate
CID 154731873
[(8S,9S,13S,14S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate
CID 101456305
[(8S,9S,13S,14S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 3-bromopropanoate
CID 70547764
actinium;13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol
CID 22950890
(8R,9S,13S,14S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-1,3-diol
CID 154339603
(8S,9S,13S,14S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene;sulfamic acid
CID 67413853
O-[[(8S,9S,13S,14S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]] N,N-dimethylcarbamothioate
CID 88611761
trimethyl-[[(8S,9S,13S,14S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]silane
CID 22296261
[(13S)-2-(2,2-dimethylpropanoylamino)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] hydrogen carbonate
CID 68518924
(8S,9S,13R,14S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene
CID 14055916

Frequently Asked Questions

What is the IUPAC name of [(1S,10S,11S,15S)-15-methyl-4λ3-iodatetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),3,5-trien-5-yl] acetate?
The IUPAC name of [(1S,10S,11S,15S)-15-methyl-4λ3-iodatetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),3,5-trien-5-yl] acetate (CID 87864187) is [(1S,10S,11S,15S)-15-methyl-4λ3-iodatetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),3,5-trien-5-yl] acetate.
What is the SMILES notation for [(1S,10S,11S,15S)-15-methyl-4λ3-iodatetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),3,5-trien-5-yl] acetate?
The canonical SMILES for [(1S,10S,11S,15S)-15-methyl-4λ3-iodatetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),3,5-trien-5-yl] acetate is CC(=O)OC1=CC2=C(C=I1)[C@H]1CC[C@]3(C)CCC[C@H]3[C@@H]1CC2.
What is the InChIKey of [(1S,10S,11S,15S)-15-methyl-4λ3-iodatetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),3,5-trien-5-yl] acetate?
The InChIKey is UBLWPRGWHSRODH-HIRMHNASSA-N. The full InChI is InChI=1S/C19H25IO2/c1-12(21)22-18-10-13-5-6-15-14(16(13)11-20-18)7-9-19(2)8-3-4-17(15)19/h10-11,14-15,17H,3-9H2,1-2H3/t14-,15+,17-,19-/m0/s1.
What are the key properties of [(1S,10S,11S,15S)-15-methyl-4λ3-iodatetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),3,5-trien-5-yl] acetate?
[(1S,10S,11S,15S)-15-methyl-4λ3-iodatetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),3,5-trien-5-yl] acetate has a molecular weight of 412.31 g/mol, XLogP of 5.10, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,10S,11S,15S)-15-methyl-4λ3-iodatetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),3,5-trien-5-yl] acetate is sourced from PubChem (CID 87864187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).