[(13S,17S)-3-methoxy-13-methyl-11-oxo-16,17-dihydro-12H-cyclopenta[a]phenanthren-17-yl] hydrogen carbonate

C20H18O5 — CID 70125413

IUPAC[(13S,17S)-3-methoxy-13-methyl-11-oxo-16,17-dihydro-12H-cyclopenta[a]phenanthren-17-yl] hydrogen carbonate
SMILESCOc1ccc2c3c(ccc2c1)C1=CC[C@H](OC(=O)O)[C@@]1(C)CC3=O
InChIInChI=1S/C20H18O5/c1-20-10-16(21)18-13-6-4-12(24-2)9-11(13)3-5-14(18)15(20)7-8-17(20)25-19(22)23/h3-7,9,17H,8,10H2,1-2H3,(H,22,23)/t17-,20-/m0/s1
InChIKeySGWRCTWUFBKFCY-PXNSSMCTSA-N
MW338.36 g/mol
LogP4.29
Rot. Bonds2

About [(13S,17S)-3-methoxy-13-methyl-11-oxo-16,17-dihydro-12H-cyclopenta[a]phenanthren-17-yl] hydrogen carbonate

[(13S,17S)-3-methoxy-13-methyl-11-oxo-16,17-dihydro-12H-cyclopenta[a]phenanthren-17-yl] hydrogen carbonate (PubChem CID 70125413) has the molecular formula C20H18O5 and a molecular weight of 338.36 g/mol. Its IUPAC name is [(13S,17S)-3-methoxy-13-methyl-11-oxo-16,17-dihydro-12H-cyclopenta[a]phenanthren-17-yl] hydrogen carbonate.

Molecular Properties

Compound Name[(13S,17S)-3-methoxy-13-methyl-11-oxo-16,17-dihydro-12H-cyclopenta[a]phenanthren-17-yl] hydrogen carbonate
PubChem CID70125413
Molecular FormulaC20H18O5
Molecular Weight338.36 g/mol
Exact Mass338.12
IUPAC Name[(13S,17S)-3-methoxy-13-methyl-11-oxo-16,17-dihydro-12H-cyclopenta[a]phenanthren-17-yl] hydrogen carbonate
SMILESCOc1ccc2c3c(ccc2c1)C1=CC[C@H](OC(=O)O)[C@@]1(C)CC3=O
InChIInChI=1S/C20H18O5/c1-20-10-16(21)18-13-6-4-12(24-2)9-11(13)3-5-14(18)15(20)7-8-17(20)25-19(22)23/h3-7,9,17H,8,10H2,1-2H3,(H,22,23)/t17-,20-/m0/s1
InChIKeySGWRCTWUFBKFCY-PXNSSMCTSA-N
XLogP4.29
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(13S,17S)-3-methoxy-13-methyl-11-oxo-16,17-dihydro-12H-cyclopenta[a]phenanthren-17-yl] hydrogen carbonate?
The IUPAC name of [(13S,17S)-3-methoxy-13-methyl-11-oxo-16,17-dihydro-12H-cyclopenta[a]phenanthren-17-yl] hydrogen carbonate (CID 70125413) is [(13S,17S)-3-methoxy-13-methyl-11-oxo-16,17-dihydro-12H-cyclopenta[a]phenanthren-17-yl] hydrogen carbonate.
What is the SMILES notation for [(13S,17S)-3-methoxy-13-methyl-11-oxo-16,17-dihydro-12H-cyclopenta[a]phenanthren-17-yl] hydrogen carbonate?
The canonical SMILES for [(13S,17S)-3-methoxy-13-methyl-11-oxo-16,17-dihydro-12H-cyclopenta[a]phenanthren-17-yl] hydrogen carbonate is COc1ccc2c3c(ccc2c1)C1=CC[C@H](OC(=O)O)[C@@]1(C)CC3=O.
What is the InChIKey of [(13S,17S)-3-methoxy-13-methyl-11-oxo-16,17-dihydro-12H-cyclopenta[a]phenanthren-17-yl] hydrogen carbonate?
The InChIKey is SGWRCTWUFBKFCY-PXNSSMCTSA-N. The full InChI is InChI=1S/C20H18O5/c1-20-10-16(21)18-13-6-4-12(24-2)9-11(13)3-5-14(18)15(20)7-8-17(20)25-19(22)23/h3-7,9,17H,8,10H2,1-2H3,(H,22,23)/t17-,20-/m0/s1.
What are the key properties of [(13S,17S)-3-methoxy-13-methyl-11-oxo-16,17-dihydro-12H-cyclopenta[a]phenanthren-17-yl] hydrogen carbonate?
[(13S,17S)-3-methoxy-13-methyl-11-oxo-16,17-dihydro-12H-cyclopenta[a]phenanthren-17-yl] hydrogen carbonate has a molecular weight of 338.36 g/mol, XLogP of 4.29, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(13S,17S)-3-methoxy-13-methyl-11-oxo-16,17-dihydro-12H-cyclopenta[a]phenanthren-17-yl] hydrogen carbonate is sourced from PubChem (CID 70125413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).