(6S,7R,8R,9R,10S,13R,14S,16R,17R)-9-bromo-17-ethyl-10,13,16-trimethyl-3,6,7,8,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-6,7-diol

C22H33BrO2 — CID 18594171

IUPAC(6S,7R,8R,9R,10S,13R,14S,16R,17R)-9-bromo-17-ethyl-10,13,16-trimethyl-3,6,7,8,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-6,7-diol
SMILESCC[C@@H]1[C@H](C)C[C@H]2[C@@H]3[C@@H](O)[C@@H](O)C4=CCC=C[C@]4(C)[C@@]3(Br)CC[C@]12C
InChIInChI=1S/C22H33BrO2/c1-5-14-13(2)12-16-17-19(25)18(24)15-8-6-7-9-21(15,4)22(17,23)11-10-20(14,16)3/h7-9,13-14,16-19,24-25H,5-6,10-12H2,1-4H3/t13-,14-,16+,17-,18+,19-,20-,21+,22-/m1/s1
InChIKeyBQUBIKOILPIQDY-ALJUCOSSSA-N
MW409.41 g/mol
LogP4.85
Rot. Bonds1

About (6S,7R,8R,9R,10S,13R,14S,16R,17R)-9-bromo-17-ethyl-10,13,16-trimethyl-3,6,7,8,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-6,7-diol

(6S,7R,8R,9R,10S,13R,14S,16R,17R)-9-bromo-17-ethyl-10,13,16-trimethyl-3,6,7,8,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-6,7-diol (PubChem CID 18594171) has the molecular formula C22H33BrO2 and a molecular weight of 409.41 g/mol. Its IUPAC name is (6S,7R,8R,9R,10S,13R,14S,16R,17R)-9-bromo-17-ethyl-10,13,16-trimethyl-3,6,7,8,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-6,7-diol.

Molecular Properties

Compound Name(6S,7R,8R,9R,10S,13R,14S,16R,17R)-9-bromo-17-ethyl-10,13,16-trimethyl-3,6,7,8,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-6,7-diol
PubChem CID18594171
Molecular FormulaC22H33BrO2
Molecular Weight409.41 g/mol
Exact Mass408.17
IUPAC Name(6S,7R,8R,9R,10S,13R,14S,16R,17R)-9-bromo-17-ethyl-10,13,16-trimethyl-3,6,7,8,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-6,7-diol
SMILESCC[C@@H]1[C@H](C)C[C@H]2[C@@H]3[C@@H](O)[C@@H](O)C4=CCC=C[C@]4(C)[C@@]3(Br)CC[C@]12C
InChIInChI=1S/C22H33BrO2/c1-5-14-13(2)12-16-17-19(25)18(24)15-8-6-7-9-21(15,4)22(17,23)11-10-20(14,16)3/h7-9,13-14,16-19,24-25H,5-6,10-12H2,1-4H3/t13-,14-,16+,17-,18+,19-,20-,21+,22-/m1/s1
InChIKeyBQUBIKOILPIQDY-ALJUCOSSSA-N
XLogP4.85
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.41
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (6S,7R,8R,9R,10S,13R,14S,16R,17R)-9-bromo-17-ethyl-10,13,16-trimethyl-3,6,7,8,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-6,7-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6S,7R,8R,9R,10S,13R,14S,16R,17R)-9-bromo-17-ethyl-10,13,16-trimethyl-3,6,7,8,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-6,7-diol?
The IUPAC name of (6S,7R,8R,9R,10S,13R,14S,16R,17R)-9-bromo-17-ethyl-10,13,16-trimethyl-3,6,7,8,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-6,7-diol (CID 18594171) is (6S,7R,8R,9R,10S,13R,14S,16R,17R)-9-bromo-17-ethyl-10,13,16-trimethyl-3,6,7,8,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-6,7-diol.
What is the SMILES notation for (6S,7R,8R,9R,10S,13R,14S,16R,17R)-9-bromo-17-ethyl-10,13,16-trimethyl-3,6,7,8,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-6,7-diol?
The canonical SMILES for (6S,7R,8R,9R,10S,13R,14S,16R,17R)-9-bromo-17-ethyl-10,13,16-trimethyl-3,6,7,8,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-6,7-diol is CC[C@@H]1[C@H](C)C[C@H]2[C@@H]3[C@@H](O)[C@@H](O)C4=CCC=C[C@]4(C)[C@@]3(Br)CC[C@]12C.
What is the InChIKey of (6S,7R,8R,9R,10S,13R,14S,16R,17R)-9-bromo-17-ethyl-10,13,16-trimethyl-3,6,7,8,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-6,7-diol?
The InChIKey is BQUBIKOILPIQDY-ALJUCOSSSA-N. The full InChI is InChI=1S/C22H33BrO2/c1-5-14-13(2)12-16-17-19(25)18(24)15-8-6-7-9-21(15,4)22(17,23)11-10-20(14,16)3/h7-9,13-14,16-19,24-25H,5-6,10-12H2,1-4H3/t13-,14-,16+,17-,18+,19-,20-,21+,22-/m1/s1.
What are the key properties of (6S,7R,8R,9R,10S,13R,14S,16R,17R)-9-bromo-17-ethyl-10,13,16-trimethyl-3,6,7,8,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-6,7-diol?
(6S,7R,8R,9R,10S,13R,14S,16R,17R)-9-bromo-17-ethyl-10,13,16-trimethyl-3,6,7,8,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-6,7-diol has a molecular weight of 409.41 g/mol, XLogP of 4.85, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,7R,8R,9R,10S,13R,14S,16R,17R)-9-bromo-17-ethyl-10,13,16-trimethyl-3,6,7,8,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-6,7-diol is sourced from PubChem (CID 18594171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).