2-[(3R,5R,6R,8S,9S,10R,13S,14S)-5-bromo-3,6-dihydroxy-10,13-dimethyl-17-oxo-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]acetic acid

C21H31BrO5 — CID 22801507

IUPAC2-[(3R,5R,6R,8S,9S,10R,13S,14S)-5-bromo-3,6-dihydroxy-10,13-dimethyl-17-oxo-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]acetic acid
SMILESC[C@]12CC[C@H]3[C@@H](C[C@@H](O)[C@@]4(Br)C[C@](O)(CC(=O)O)CC[C@]34C)[C@@H]1CCC2=O
InChIInChI=1S/C21H31BrO5/c1-18-6-5-14-12(13(18)3-4-15(18)23)9-16(24)21(22)11-20(27,10-17(25)26)8-7-19(14,21)2/h12-14,16,24,27H,3-11H2,1-2H3,(H,25,26)/t12-,13-,14-,16+,18-,19+,20+,21-/m0/s1
InChIKeyVOKTUTPBFBJKGL-PVIKEKFWSA-N
MW443.38 g/mol
LogP3.29
Rot. Bonds2

About 2-[(3R,5R,6R,8S,9S,10R,13S,14S)-5-bromo-3,6-dihydroxy-10,13-dimethyl-17-oxo-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]acetic acid

2-[(3R,5R,6R,8S,9S,10R,13S,14S)-5-bromo-3,6-dihydroxy-10,13-dimethyl-17-oxo-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]acetic acid (PubChem CID 22801507) has the molecular formula C21H31BrO5 and a molecular weight of 443.38 g/mol. Its IUPAC name is 2-[(3R,5R,6R,8S,9S,10R,13S,14S)-5-bromo-3,6-dihydroxy-10,13-dimethyl-17-oxo-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R,5R,6R,8S,9S,10R,13S,14S)-5-bromo-3,6-dihydroxy-10,13-dimethyl-17-oxo-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]acetic acid
PubChem CID22801507
Molecular FormulaC21H31BrO5
Molecular Weight443.38 g/mol
Exact Mass442.14
IUPAC Name2-[(3R,5R,6R,8S,9S,10R,13S,14S)-5-bromo-3,6-dihydroxy-10,13-dimethyl-17-oxo-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]acetic acid
SMILESC[C@]12CC[C@H]3[C@@H](C[C@@H](O)[C@@]4(Br)C[C@](O)(CC(=O)O)CC[C@]34C)[C@@H]1CCC2=O
InChIInChI=1S/C21H31BrO5/c1-18-6-5-14-12(13(18)3-4-15(18)23)9-16(24)21(22)11-20(27,10-17(25)26)8-7-19(14,21)2/h12-14,16,24,27H,3-11H2,1-2H3,(H,25,26)/t12-,13-,14-,16+,18-,19+,20+,21-/m0/s1
InChIKeyVOKTUTPBFBJKGL-PVIKEKFWSA-N
XLogP3.29
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.38
LogP ≤ 53.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[(3R,5R,6R,8S,9S,10R,13S,14S)-5-bromo-3,6-dihydroxy-10,13-dimethyl-17-oxo-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]acetic acid with MolForge

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Related Compounds

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2-[(3R,5R,8S,9S,10R,13S,14S,17R)-5-bromo-17-(carboxymethyl)-3,17-dihydroxy-10-(hydroxymethyl)-13-methyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]acetic acid
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CID 11638596
(5S,6S)-6-hydroxy-10-(hydroxymethyl)-13-methyl-3,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-2H-cyclopenta[a]phenanthrene-1,17-dione
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CID 11681199

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,5R,6R,8S,9S,10R,13S,14S)-5-bromo-3,6-dihydroxy-10,13-dimethyl-17-oxo-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]acetic acid?
The IUPAC name of 2-[(3R,5R,6R,8S,9S,10R,13S,14S)-5-bromo-3,6-dihydroxy-10,13-dimethyl-17-oxo-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]acetic acid (CID 22801507) is 2-[(3R,5R,6R,8S,9S,10R,13S,14S)-5-bromo-3,6-dihydroxy-10,13-dimethyl-17-oxo-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]acetic acid.
What is the SMILES notation for 2-[(3R,5R,6R,8S,9S,10R,13S,14S)-5-bromo-3,6-dihydroxy-10,13-dimethyl-17-oxo-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]acetic acid?
The canonical SMILES for 2-[(3R,5R,6R,8S,9S,10R,13S,14S)-5-bromo-3,6-dihydroxy-10,13-dimethyl-17-oxo-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]acetic acid is C[C@]12CC[C@H]3[C@@H](C[C@@H](O)[C@@]4(Br)C[C@](O)(CC(=O)O)CC[C@]34C)[C@@H]1CCC2=O.
What is the InChIKey of 2-[(3R,5R,6R,8S,9S,10R,13S,14S)-5-bromo-3,6-dihydroxy-10,13-dimethyl-17-oxo-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]acetic acid?
The InChIKey is VOKTUTPBFBJKGL-PVIKEKFWSA-N. The full InChI is InChI=1S/C21H31BrO5/c1-18-6-5-14-12(13(18)3-4-15(18)23)9-16(24)21(22)11-20(27,10-17(25)26)8-7-19(14,21)2/h12-14,16,24,27H,3-11H2,1-2H3,(H,25,26)/t12-,13-,14-,16+,18-,19+,20+,21-/m0/s1.
What are the key properties of 2-[(3R,5R,6R,8S,9S,10R,13S,14S)-5-bromo-3,6-dihydroxy-10,13-dimethyl-17-oxo-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]acetic acid?
2-[(3R,5R,6R,8S,9S,10R,13S,14S)-5-bromo-3,6-dihydroxy-10,13-dimethyl-17-oxo-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]acetic acid has a molecular weight of 443.38 g/mol, XLogP of 3.29, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,5R,6R,8S,9S,10R,13S,14S)-5-bromo-3,6-dihydroxy-10,13-dimethyl-17-oxo-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]acetic acid is sourced from PubChem (CID 22801507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).