methyl (8S,12S,13R,14R)-3-methoxy-17-oxo-12-(2-oxoethyl)-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthrene-13-carboxylate

C22H24O5 — CID 134949654

IUPACmethyl (8S,12S,13R,14R)-3-methoxy-17-oxo-12-(2-oxoethyl)-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthrene-13-carboxylate
SMILESCOC(=O)[C@@]12C(=O)CC[C@@H]1[C@@H]1CCc3cc(OC)ccc3C1=C[C@@H]2CC=O
InChIInChI=1S/C22H24O5/c1-26-15-4-6-16-13(11-15)3-5-17-18(16)12-14(9-10-23)22(21(25)27-2)19(17)7-8-20(22)24/h4,6,10-12,14,17,19H,3,5,7-9H2,1-2H3/t14-,17+,19+,22+/m0/s1
InChIKeyGWHVBIWTCUKPQE-MOSFLFPUSA-N
MW368.43 g/mol
LogP3.00
Rot. Bonds4

About methyl (8S,12S,13R,14R)-3-methoxy-17-oxo-12-(2-oxoethyl)-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthrene-13-carboxylate

methyl (8S,12S,13R,14R)-3-methoxy-17-oxo-12-(2-oxoethyl)-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthrene-13-carboxylate (PubChem CID 134949654) has the molecular formula C22H24O5 and a molecular weight of 368.43 g/mol. Its IUPAC name is methyl (8S,12S,13R,14R)-3-methoxy-17-oxo-12-(2-oxoethyl)-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthrene-13-carboxylate.

Molecular Properties

Compound Namemethyl (8S,12S,13R,14R)-3-methoxy-17-oxo-12-(2-oxoethyl)-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthrene-13-carboxylate
PubChem CID134949654
Molecular FormulaC22H24O5
Molecular Weight368.43 g/mol
Exact Mass368.16
IUPAC Namemethyl (8S,12S,13R,14R)-3-methoxy-17-oxo-12-(2-oxoethyl)-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthrene-13-carboxylate
SMILESCOC(=O)[C@@]12C(=O)CC[C@@H]1[C@@H]1CCc3cc(OC)ccc3C1=C[C@@H]2CC=O
InChIInChI=1S/C22H24O5/c1-26-15-4-6-16-13(11-15)3-5-17-18(16)12-14(9-10-23)22(21(25)27-2)19(17)7-8-20(22)24/h4,6,10-12,14,17,19H,3,5,7-9H2,1-2H3/t14-,17+,19+,22+/m0/s1
InChIKeyGWHVBIWTCUKPQE-MOSFLFPUSA-N
XLogP3.00
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze methyl (8S,12S,13R,14R)-3-methoxy-17-oxo-12-(2-oxoethyl)-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthrene-13-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (8S,12S,13R,14R)-3-methoxy-17-oxo-12-(2-oxoethyl)-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthrene-13-carboxylate?
The IUPAC name of methyl (8S,12S,13R,14R)-3-methoxy-17-oxo-12-(2-oxoethyl)-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthrene-13-carboxylate (CID 134949654) is methyl (8S,12S,13R,14R)-3-methoxy-17-oxo-12-(2-oxoethyl)-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthrene-13-carboxylate.
What is the SMILES notation for methyl (8S,12S,13R,14R)-3-methoxy-17-oxo-12-(2-oxoethyl)-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthrene-13-carboxylate?
The canonical SMILES for methyl (8S,12S,13R,14R)-3-methoxy-17-oxo-12-(2-oxoethyl)-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthrene-13-carboxylate is COC(=O)[C@@]12C(=O)CC[C@@H]1[C@@H]1CCc3cc(OC)ccc3C1=C[C@@H]2CC=O.
What is the InChIKey of methyl (8S,12S,13R,14R)-3-methoxy-17-oxo-12-(2-oxoethyl)-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthrene-13-carboxylate?
The InChIKey is GWHVBIWTCUKPQE-MOSFLFPUSA-N. The full InChI is InChI=1S/C22H24O5/c1-26-15-4-6-16-13(11-15)3-5-17-18(16)12-14(9-10-23)22(21(25)27-2)19(17)7-8-20(22)24/h4,6,10-12,14,17,19H,3,5,7-9H2,1-2H3/t14-,17+,19+,22+/m0/s1.
What are the key properties of methyl (8S,12S,13R,14R)-3-methoxy-17-oxo-12-(2-oxoethyl)-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthrene-13-carboxylate?
methyl (8S,12S,13R,14R)-3-methoxy-17-oxo-12-(2-oxoethyl)-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthrene-13-carboxylate has a molecular weight of 368.43 g/mol, XLogP of 3.00, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (8S,12S,13R,14R)-3-methoxy-17-oxo-12-(2-oxoethyl)-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthrene-13-carboxylate is sourced from PubChem (CID 134949654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).