[(3R,10R,13S,16R,17R)-16-bromo-3,7-dihydroxy-10-methyl-3,4,7,8,9,11,12,13,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate

C20H27BrO4 — CID 157085390

IUPAC[(3R,10R,13S,16R,17R)-16-bromo-3,7-dihydroxy-10-methyl-3,4,7,8,9,11,12,13,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
SMILESCC(=O)O[C@H]1[C@H](Br)CC2C3C(O)C=C4C[C@@H](O)C=C[C@]4(C)C3CC[C@@H]21
InChIInChI=1S/C20H27BrO4/c1-10(22)25-19-13-3-4-15-18(14(13)9-16(19)21)17(24)8-11-7-12(23)5-6-20(11,15)2/h5-6,8,12-19,23-24H,3-4,7,9H2,1-2H3/t12-,13-,14?,15?,16+,17?,18?,19+,20-/m0/s1
InChIKeyGVELKMQDMYCEQC-DGTNHMIBSA-N
MW411.34 g/mol
LogP2.97
Rot. Bonds1

About [(3R,10R,13S,16R,17R)-16-bromo-3,7-dihydroxy-10-methyl-3,4,7,8,9,11,12,13,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate

[(3R,10R,13S,16R,17R)-16-bromo-3,7-dihydroxy-10-methyl-3,4,7,8,9,11,12,13,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate (PubChem CID 157085390) has the molecular formula C20H27BrO4 and a molecular weight of 411.34 g/mol. Its IUPAC name is [(3R,10R,13S,16R,17R)-16-bromo-3,7-dihydroxy-10-methyl-3,4,7,8,9,11,12,13,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate.

Molecular Properties

Compound Name[(3R,10R,13S,16R,17R)-16-bromo-3,7-dihydroxy-10-methyl-3,4,7,8,9,11,12,13,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
PubChem CID157085390
Molecular FormulaC20H27BrO4
Molecular Weight411.34 g/mol
Exact Mass410.11
IUPAC Name[(3R,10R,13S,16R,17R)-16-bromo-3,7-dihydroxy-10-methyl-3,4,7,8,9,11,12,13,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
SMILESCC(=O)O[C@H]1[C@H](Br)CC2C3C(O)C=C4C[C@@H](O)C=C[C@]4(C)C3CC[C@@H]21
InChIInChI=1S/C20H27BrO4/c1-10(22)25-19-13-3-4-15-18(14(13)9-16(19)21)17(24)8-11-7-12(23)5-6-20(11,15)2/h5-6,8,12-19,23-24H,3-4,7,9H2,1-2H3/t12-,13-,14?,15?,16+,17?,18?,19+,20-/m0/s1
InChIKeyGVELKMQDMYCEQC-DGTNHMIBSA-N
XLogP2.97
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.34
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(3R,10R,13S,16R,17R)-16-bromo-3,7-dihydroxy-10-methyl-3,4,7,8,9,11,12,13,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R,10R,13S,16R,17R)-16-bromo-3,7-dihydroxy-10-methyl-3,4,7,8,9,11,12,13,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate?
The IUPAC name of [(3R,10R,13S,16R,17R)-16-bromo-3,7-dihydroxy-10-methyl-3,4,7,8,9,11,12,13,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate (CID 157085390) is [(3R,10R,13S,16R,17R)-16-bromo-3,7-dihydroxy-10-methyl-3,4,7,8,9,11,12,13,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate.
What is the SMILES notation for [(3R,10R,13S,16R,17R)-16-bromo-3,7-dihydroxy-10-methyl-3,4,7,8,9,11,12,13,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate?
The canonical SMILES for [(3R,10R,13S,16R,17R)-16-bromo-3,7-dihydroxy-10-methyl-3,4,7,8,9,11,12,13,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate is CC(=O)O[C@H]1[C@H](Br)CC2C3C(O)C=C4C[C@@H](O)C=C[C@]4(C)C3CC[C@@H]21.
What is the InChIKey of [(3R,10R,13S,16R,17R)-16-bromo-3,7-dihydroxy-10-methyl-3,4,7,8,9,11,12,13,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate?
The InChIKey is GVELKMQDMYCEQC-DGTNHMIBSA-N. The full InChI is InChI=1S/C20H27BrO4/c1-10(22)25-19-13-3-4-15-18(14(13)9-16(19)21)17(24)8-11-7-12(23)5-6-20(11,15)2/h5-6,8,12-19,23-24H,3-4,7,9H2,1-2H3/t12-,13-,14?,15?,16+,17?,18?,19+,20-/m0/s1.
What are the key properties of [(3R,10R,13S,16R,17R)-16-bromo-3,7-dihydroxy-10-methyl-3,4,7,8,9,11,12,13,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate?
[(3R,10R,13S,16R,17R)-16-bromo-3,7-dihydroxy-10-methyl-3,4,7,8,9,11,12,13,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate has a molecular weight of 411.34 g/mol, XLogP of 2.97, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,10R,13S,16R,17R)-16-bromo-3,7-dihydroxy-10-methyl-3,4,7,8,9,11,12,13,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate is sourced from PubChem (CID 157085390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).