2-hydroxy-1-[(11S,13S,14S,16S,17R)-3,11,17-trihydroxy-13,16-dimethyl-12,14,15,16-tetrahydro-11H-cyclopenta[a]phenanthren-17-yl]ethanone

C21H24O5 — CID 57247404

IUPAC2-hydroxy-1-[(11S,13S,14S,16S,17R)-3,11,17-trihydroxy-13,16-dimethyl-12,14,15,16-tetrahydro-11H-cyclopenta[a]phenanthren-17-yl]ethanone
SMILESC[C@H]1C[C@H]2c3ccc4cc(O)ccc4c3[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO
InChIInChI=1S/C21H24O5/c1-11-7-16-15-5-3-12-8-13(23)4-6-14(12)19(15)17(24)9-20(16,2)21(11,26)18(25)10-22/h3-6,8,11,16-17,22-24,26H,7,9-10H2,1-2H3/t11-,16-,17-,20-,21-/m0/s1
InChIKeyJPCBQSKVHMQVEE-VUUGTFFYSA-N
MW356.42 g/mol
LogP2.40
Rot. Bonds2

About 2-hydroxy-1-[(11S,13S,14S,16S,17R)-3,11,17-trihydroxy-13,16-dimethyl-12,14,15,16-tetrahydro-11H-cyclopenta[a]phenanthren-17-yl]ethanone

2-hydroxy-1-[(11S,13S,14S,16S,17R)-3,11,17-trihydroxy-13,16-dimethyl-12,14,15,16-tetrahydro-11H-cyclopenta[a]phenanthren-17-yl]ethanone (PubChem CID 57247404) has the molecular formula C21H24O5 and a molecular weight of 356.42 g/mol. Its IUPAC name is 2-hydroxy-1-[(11S,13S,14S,16S,17R)-3,11,17-trihydroxy-13,16-dimethyl-12,14,15,16-tetrahydro-11H-cyclopenta[a]phenanthren-17-yl]ethanone.

Molecular Properties

Compound Name2-hydroxy-1-[(11S,13S,14S,16S,17R)-3,11,17-trihydroxy-13,16-dimethyl-12,14,15,16-tetrahydro-11H-cyclopenta[a]phenanthren-17-yl]ethanone
PubChem CID57247404
Molecular FormulaC21H24O5
Molecular Weight356.42 g/mol
Exact Mass356.16
IUPAC Name2-hydroxy-1-[(11S,13S,14S,16S,17R)-3,11,17-trihydroxy-13,16-dimethyl-12,14,15,16-tetrahydro-11H-cyclopenta[a]phenanthren-17-yl]ethanone
SMILESC[C@H]1C[C@H]2c3ccc4cc(O)ccc4c3[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO
InChIInChI=1S/C21H24O5/c1-11-7-16-15-5-3-12-8-13(23)4-6-14(12)19(15)17(24)9-20(16,2)21(11,26)18(25)10-22/h3-6,8,11,16-17,22-24,26H,7,9-10H2,1-2H3/t11-,16-,17-,20-,21-/m0/s1
InChIKeyJPCBQSKVHMQVEE-VUUGTFFYSA-N
XLogP2.40
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 52.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 2-hydroxy-1-[(11S,13S,14S,16S,17R)-3,11,17-trihydroxy-13,16-dimethyl-12,14,15,16-tetrahydro-11H-cyclopenta[a]phenanthren-17-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-1-[(11S,13S,14S,16S,17R)-3,11,17-trihydroxy-13,16-dimethyl-12,14,15,16-tetrahydro-11H-cyclopenta[a]phenanthren-17-yl]ethanone?
The IUPAC name of 2-hydroxy-1-[(11S,13S,14S,16S,17R)-3,11,17-trihydroxy-13,16-dimethyl-12,14,15,16-tetrahydro-11H-cyclopenta[a]phenanthren-17-yl]ethanone (CID 57247404) is 2-hydroxy-1-[(11S,13S,14S,16S,17R)-3,11,17-trihydroxy-13,16-dimethyl-12,14,15,16-tetrahydro-11H-cyclopenta[a]phenanthren-17-yl]ethanone.
What is the SMILES notation for 2-hydroxy-1-[(11S,13S,14S,16S,17R)-3,11,17-trihydroxy-13,16-dimethyl-12,14,15,16-tetrahydro-11H-cyclopenta[a]phenanthren-17-yl]ethanone?
The canonical SMILES for 2-hydroxy-1-[(11S,13S,14S,16S,17R)-3,11,17-trihydroxy-13,16-dimethyl-12,14,15,16-tetrahydro-11H-cyclopenta[a]phenanthren-17-yl]ethanone is C[C@H]1C[C@H]2c3ccc4cc(O)ccc4c3[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO.
What is the InChIKey of 2-hydroxy-1-[(11S,13S,14S,16S,17R)-3,11,17-trihydroxy-13,16-dimethyl-12,14,15,16-tetrahydro-11H-cyclopenta[a]phenanthren-17-yl]ethanone?
The InChIKey is JPCBQSKVHMQVEE-VUUGTFFYSA-N. The full InChI is InChI=1S/C21H24O5/c1-11-7-16-15-5-3-12-8-13(23)4-6-14(12)19(15)17(24)9-20(16,2)21(11,26)18(25)10-22/h3-6,8,11,16-17,22-24,26H,7,9-10H2,1-2H3/t11-,16-,17-,20-,21-/m0/s1.
What are the key properties of 2-hydroxy-1-[(11S,13S,14S,16S,17R)-3,11,17-trihydroxy-13,16-dimethyl-12,14,15,16-tetrahydro-11H-cyclopenta[a]phenanthren-17-yl]ethanone?
2-hydroxy-1-[(11S,13S,14S,16S,17R)-3,11,17-trihydroxy-13,16-dimethyl-12,14,15,16-tetrahydro-11H-cyclopenta[a]phenanthren-17-yl]ethanone has a molecular weight of 356.42 g/mol, XLogP of 2.40, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-1-[(11S,13S,14S,16S,17R)-3,11,17-trihydroxy-13,16-dimethyl-12,14,15,16-tetrahydro-11H-cyclopenta[a]phenanthren-17-yl]ethanone is sourced from PubChem (CID 57247404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).